5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid

C29H31F5N2O4 — CID 122700682

About 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid

5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid (PubChem CID 122700682) has the molecular formula C29H31F5N2O4 and a molecular weight of 566.57 g/mol. Its IUPAC name is 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
• PubChem CID: 122700682
• Molecular Formula: C29H31F5N2O4
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.22
• IUPAC Name: 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
• SMILES: CN(C(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)CO1)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H31F5N2O4/c1-35(23-14-20(29(32,33)34)13-21(30)15-23)27(39)28(19-3-4-19)9-6-22(16-40-28)36-10-7-17(8-11-36)18-2-5-25(31)24(12-18)26(37)38/h2,5,12-15,17,19,22H,3-4,6-11,16H2,1H3,(H,37,38)/t22-,28+/m1/s1
• InChIKey: ZPGFZGASQAASKB-DFHRPNOPSA-N
• XLogP: 5.85
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid (CID 122700682) is 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid is CN(C(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)CO1)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?

The InChIKey is ZPGFZGASQAASKB-DFHRPNOPSA-N. The full InChI is InChI=1S/C29H31F5N2O4/c1-35(23-14-20(29(32,33)34)13-21(30)15-23)27(39)28(19-3-4-19)9-6-22(16-40-28)36-10-7-17(8-11-36)18-2-5-25(31)24(12-18)26(37)38/h2,5,12-15,17,19,22H,3-4,6-11,16H2,1H3,(H,37,38)/t22-,28+/m1/s1.

What are the key properties of 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid?

5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 566.57 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 122700682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).