1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid

C41H47F6N3O7S — CID 52914022

IUPAC1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@H](C)CCC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C41H47F6N3O7S/c1-3-9-31-39(57-27-24-32(58-25-27)41(45,46)47,16-8-21-50(31)34(51)33-29(40(42,43)44)11-6-20-48-33)35(52)49-22-18-38(55,19-23-49)28-10-4-5-12-30(28)56-26(2)13-17-37(36(53)54)14-7-15-37/h4-6,10-12,20,24-26,31,55H,3,7-9,13-19,21-23H2,1-2H3,(H,53,54)/t26-,31-,39+/m1/s1
InChIKeyVWJVVXHTTNSLMY-QJJDVSLISA-N
MW839.90 g/mol
LogP8.72
Rot. Bonds13

About 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid

1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid (PubChem CID 52914022) has the molecular formula C41H47F6N3O7S and a molecular weight of 839.90 g/mol. Its IUPAC name is 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid
PubChem CID52914022
Molecular FormulaC41H47F6N3O7S
Molecular Weight839.90 g/mol
Exact Mass839.30
IUPAC Name1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@H](C)CCC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C41H47F6N3O7S/c1-3-9-31-39(57-27-24-32(58-25-27)41(45,46)47,16-8-21-50(31)34(51)33-29(40(42,43)44)11-6-20-48-33)35(52)49-22-18-38(55,19-23-49)28-10-4-5-12-30(28)56-26(2)13-17-37(36(53)54)14-7-15-37/h4-6,10-12,20,24-26,31,55H,3,7-9,13-19,21-23H2,1-2H3,(H,53,54)/t26-,31-,39+/m1/s1
InChIKeyVWJVVXHTTNSLMY-QJJDVSLISA-N
XLogP8.72
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.90
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid (CID 52914022) is 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@H](C)CCC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid?
The InChIKey is VWJVVXHTTNSLMY-QJJDVSLISA-N. The full InChI is InChI=1S/C41H47F6N3O7S/c1-3-9-31-39(57-27-24-32(58-25-27)41(45,46)47,16-8-21-50(31)34(51)33-29(40(42,43)44)11-6-20-48-33)35(52)49-22-18-38(55,19-23-49)28-10-4-5-12-30(28)56-26(2)13-17-37(36(53)54)14-7-15-37/h4-6,10-12,20,24-26,31,55H,3,7-9,13-19,21-23H2,1-2H3,(H,53,54)/t26-,31-,39+/m1/s1.
What are the key properties of 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid?
1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid has a molecular weight of 839.90 g/mol, XLogP of 8.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 52914022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).