5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid

C30H31F5N2O5 — CID 122700620

IUPAC5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C30H31F5N2O5/c31-24-4-1-18(12-23(24)27(38)39)17-6-9-36(10-7-17)22-5-8-29(42-15-22,20-2-3-20)28(40)37-14-19-11-21(30(33,34)35)13-25(32)26(19)41-16-37/h1,4,11-13,17,20,22H,2-3,5-10,14-16H2,(H,38,39)/t22-,29+/m1/s1
InChIKeyVHABLFMGOMOSPS-MNNSJKJDSA-N
MW594.58 g/mol
LogP5.57
Rot. Bonds5

About 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid

5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid (PubChem CID 122700620) has the molecular formula C30H31F5N2O5 and a molecular weight of 594.58 g/mol. Its IUPAC name is 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
PubChem CID122700620
Molecular FormulaC30H31F5N2O5
Molecular Weight594.58 g/mol
Exact Mass594.22
IUPAC Name5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C30H31F5N2O5/c31-24-4-1-18(12-23(24)27(38)39)17-6-9-36(10-7-17)22-5-8-29(42-15-22,20-2-3-20)28(40)37-14-19-11-21(30(33,34)35)13-25(32)26(19)41-16-37/h1,4,11-13,17,20,22H,2-3,5-10,14-16H2,(H,38,39)/t22-,29+/m1/s1
InChIKeyVHABLFMGOMOSPS-MNNSJKJDSA-N
XLogP5.57
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid (CID 122700620) is 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.
What is the InChIKey of 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?
The InChIKey is VHABLFMGOMOSPS-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H31F5N2O5/c31-24-4-1-18(12-23(24)27(38)39)17-6-9-36(10-7-17)22-5-8-29(42-15-22,20-2-3-20)28(40)37-14-19-11-21(30(33,34)35)13-25(32)26(19)41-16-37/h1,4,11-13,17,20,22H,2-3,5-10,14-16H2,(H,38,39)/t22-,29+/m1/s1.
What are the key properties of 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?
5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 594.58 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 122700620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).