1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C36H46F3N3O5 — CID 148623510

About 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 148623510) has the molecular formula C36H46F3N3O5 and a molecular weight of 657.77 g/mol. Its IUPAC name is 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 148623510
• Molecular Formula: C36H46F3N3O5
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.34
• IUPAC Name: 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc([C@@H]2CN(C3CCC(O)CC3)C[C@H]2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
• InChI: InChI=1S/C36H46F3N3O5/c1-47-29-9-2-23(3-10-29)31-21-42(27-5-7-28(43)8-6-27)22-32(31)34(44)41-18-12-24(13-19-41)30-11-4-26(36(37,38)39)20-33(30)40-16-14-25(15-17-40)35(45)46/h2-4,9-11,20,24-25,27-28,31-32,43H,5-8,12-19,21-22H2,1H3,(H,45,46)/t27?,28?,31-,32+/m0/s1
• InChIKey: NGSYFOFRADEWTE-RWAGZJAOSA-N
• XLogP: 5.74
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 148623510) is 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(C3CCC(O)CC3)C[C@H]2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1.

What is the InChIKey of 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is NGSYFOFRADEWTE-RWAGZJAOSA-N. The full InChI is InChI=1S/C36H46F3N3O5/c1-47-29-9-2-23(3-10-29)31-21-42(27-5-7-28(43)8-6-27)22-32(31)34(44)41-18-12-24(13-19-41)30-11-4-26(36(37,38)39)20-33(30)40-16-14-25(15-17-40)35(45)46/h2-4,9-11,20,24-25,27-28,31-32,43H,5-8,12-19,21-22H2,1H3,(H,45,46)/t27?,28?,31-,32+/m0/s1.

What are the key properties of 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 657.77 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 148623510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).