(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C159H181F20N11O29 — CID 158999499

About (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 158999499) has the molecular formula C159H181F20N11O29 and a molecular weight of 3090.20 g/mol. Its IUPAC name is (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
• PubChem CID: 158999499
• Molecular Formula: C159H181F20N11O29
• Molecular Weight: 3090.20 g/mol
• Exact Mass: 3088.27
• IUPAC Name: (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
• SMILES: CC(C)Oc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCN(c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CC[C@@H](c4ccc(F)cc4)[C@H](C(=O)O)C3)CO1)C2.O=C(O)COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H39F4N3O6.3C32H36F4N2O6.C30H34F4N2O5/c1-19(2)46-28-13-23(33(35,36)37)12-21-16-39(18-44-29(21)28)31(43)32(22-4-5-22)9-8-25(17-45-32)38-10-11-40(20(3)15-38)24-6-7-27(34)26(14-24)30(41)42;1-2-42-27-14-22(32(34,35)36)13-20-15-38(18-43-28(20)27)30(41)31(21-5-6-21)11-9-24(17-44-31)37-12-10-25(26(16-37)29(39)40)19-3-7-23(33)8-4-19;2*1-2-42-27-15-23(32(34,35)36)13-21-16-38(18-43-28(21)27)30(41)31(22-4-5-22)10-7-24(17-44-31)37-11-8-19(9-12-37)20-3-6-26(33)25(14-20)29(39)40;31-24-5-1-20(2-6-24)21-8-11-36(12-9-21)25-7-10-29(41-17-25,22-3-4-22)28(39)35-16-19-13-23(30(32,33)34)15-26(14-19)40-18-27(37)38/h6-7,12-14,19-20,22,25H,4-5,8-11,15-18H2,1-3H3,(H,41,42);3-4,7-8,13-14,21,24-26H,2,5-6,9-12,15-18H2,1H3,(H,39,40);2*3,6,13-15,19,22,24H,2,4-5,7-12,16-18H2,1H3,(H,39,40);1-2,5-6,13-15,21-22,25H,3-4,7-12,16-18H2,(H,35,39)(H,37,38)/t20-,25+,32-;24-,25+,26-,31+;2*24-,31+;25-,29+/m01111/s1
• InChIKey: JRDZYYDQLHGXLS-DVHWXSAGSA-N
• XLogP: 27.77
• TPSA: 445.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3090.20
LogP ≤ 5	27.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?

The IUPAC name of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 158999499) is (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

What is the SMILES notation for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?

The canonical SMILES for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is CC(C)Oc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCN(c4ccc(F)c(C(=O)O)c4)[C@@H](C)C3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CC[C@@H](c4ccc(F)cc4)[C@H](C(=O)O)C3)CO1)C2.O=C(O)COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.

What is the InChIKey of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?

The InChIKey is JRDZYYDQLHGXLS-DVHWXSAGSA-N. The full InChI is InChI=1S/C33H39F4N3O6.3C32H36F4N2O6.C30H34F4N2O5/c1-19(2)46-28-13-23(33(35,36)37)12-21-16-39(18-44-29(21)28)31(43)32(22-4-5-22)9-8-25(17-45-32)38-10-11-40(20(3)15-38)24-6-7-27(34)26(14-24)30(41)42;1-2-42-27-14-22(32(34,35)36)13-20-15-38(18-43-28(20)27)30(41)31(21-5-6-21)11-9-24(17-44-31)37-12-10-25(26(16-37)29(39)40)19-3-7-23(33)8-4-19;2*1-2-42-27-15-23(32(34,35)36)13-21-16-38(18-43-28(21)27)30(41)31(22-4-5-22)10-7-24(17-44-31)37-11-8-19(9-12-37)20-3-6-26(33)25(14-20)29(39)40;31-24-5-1-20(2-6-24)21-8-11-36(12-9-21)25-7-10-29(41-17-25,22-3-4-22)28(39)35-16-19-13-23(30(32,33)34)15-26(14-19)40-18-27(37)38/h6-7,12-14,19-20,22,25H,4-5,8-11,15-18H2,1-3H3,(H,41,42);3-4,7-8,13-14,21,24-26H,2,5-6,9-12,15-18H2,1H3,(H,39,40);2*3,6,13-15,19,22,24H,2,4-5,7-12,16-18H2,1H3,(H,39,40);1-2,5-6,13-15,21-22,25H,3-4,7-12,16-18H2,(H,35,39)(H,37,38)/t20-,25+,32-;24-,25+,26-,31+;2*24-,31+;25-,29+/m01111/s1.

What are the key properties of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?

(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 3090.20 g/mol, XLogP of 27.77, 37 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 158999499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).