3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid

C31H34F6N2O4 — CID 58617150

About 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid

3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid (PubChem CID 58617150) has the molecular formula C31H34F6N2O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid
• PubChem CID: 58617150
• Molecular Formula: C31H34F6N2O4
• Molecular Weight: 612.61 g/mol
• Exact Mass: 612.24
• IUPAC Name: 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid
• SMILES: CC(C)[C@]1(C(=O)N2COc3c(cc(C(F)(F)F)cc3C(F)(F)F)C2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
• InChI: InChI=1S/C31H34F6N2O4/c1-18(2)29(9-6-24(15-29)38-10-7-19(8-11-38)20-4-3-5-21(12-20)27(40)41)28(42)39-16-22-13-23(30(32,33)34)14-25(31(35,36)37)26(22)43-17-39/h3-5,12-14,18-19,24H,6-11,15-17H2,1-2H3,(H,40,41)/t24-,29+/m1/s1
• InChIKey: UIPQOBLAXWVZSB-GIGWZHCTSA-N
• XLogP: 7.18
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid?

The IUPAC name of 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid (CID 58617150) is 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid.

What is the SMILES notation for 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid?

The canonical SMILES for 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid is CC(C)[C@]1(C(=O)N2COc3c(cc(C(F)(F)F)cc3C(F)(F)F)C2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1.

What is the InChIKey of 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid?

The InChIKey is UIPQOBLAXWVZSB-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H34F6N2O4/c1-18(2)29(9-6-24(15-29)38-10-7-19(8-11-38)20-4-3-5-21(12-20)27(40)41)28(42)39-16-22-13-23(30(32,33)34)14-25(31(35,36)37)26(22)43-17-39/h3-5,12-14,18-19,24H,6-11,15-17H2,1-2H3,(H,40,41)/t24-,29+/m1/s1.

What are the key properties of 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid?

3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid has a molecular weight of 612.61 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 58617150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).