(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine

C66H84F8N8O9 — CID 159104432

IUPAC(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine
SMILESC.COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.FC(F)(F)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C32H38F4N4O4.C22H29FN2O5.C11H13F3N2.CH4/c1-21-19-39(15-16-40(21)25-7-8-28(33)27(18-25)29(41)42)26-9-10-31(44-20-26,22-5-6-22)30(43)38-13-11-37(12-14-38)24-4-2-3-23(17-24)32(34,35)36;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h2-4,7-8,17-18,21-22,26H,5-6,9-16,19-20H2,1H3,(H,41,42);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-3,8,15H,4-7H2;1H4/t21-,26+,31-;14-,17+,22-;;/m00../s1
InChIKeyKDRTYJKPULLXJV-SQXIVYDUSA-N
MW1285.43 g/mol
LogP10.02
Rot. Bonds12

About (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine

(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 159104432) has the molecular formula C66H84F8N8O9 and a molecular weight of 1285.43 g/mol. Its IUPAC name is (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID159104432
Molecular FormulaC66H84F8N8O9
Molecular Weight1285.43 g/mol
Exact Mass1284.62
IUPAC Name(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine
SMILESC.COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.FC(F)(F)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C32H38F4N4O4.C22H29FN2O5.C11H13F3N2.CH4/c1-21-19-39(15-16-40(21)25-7-8-28(33)27(18-25)29(41)42)26-9-10-31(44-20-26,22-5-6-22)30(43)38-13-11-37(12-14-38)24-4-2-3-23(17-24)32(34,35)36;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h2-4,7-8,17-18,21-22,26H,5-6,9-16,19-20H2,1H3,(H,41,42);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-3,8,15H,4-7H2;1H4/t21-,26+,31-;14-,17+,22-;;/m00../s1
InChIKeyKDRTYJKPULLXJV-SQXIVYDUSA-N
XLogP10.02
TPSA171.14 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.43
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine (CID 159104432) is (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine is C.COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.FC(F)(F)c1cccc(N2CCNCC2)c1.
What is the InChIKey of (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is KDRTYJKPULLXJV-SQXIVYDUSA-N. The full InChI is InChI=1S/C32H38F4N4O4.C22H29FN2O5.C11H13F3N2.CH4/c1-21-19-39(15-16-40(21)25-7-8-28(33)27(18-25)29(41)42)26-9-10-31(44-20-26,22-5-6-22)30(43)38-13-11-37(12-14-38)24-4-2-3-23(17-24)32(34,35)36;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h2-4,7-8,17-18,21-22,26H,5-6,9-16,19-20H2,1H3,(H,41,42);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-3,8,15H,4-7H2;1H4/t21-,26+,31-;14-,17+,22-;;/m00../s1.
What are the key properties of (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine?
(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 1285.43 g/mol, XLogP of 10.02, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 159104432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).