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

C42H46F6N4O6S — CID 88854620

IUPAC1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-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(C#N)(c2ccccc2OCCCC2(C(=O)O)CCCC2)CC1
InChIInChI=1S/C42H46F6N4O6S/c1-2-10-32-40(58-28-25-33(59-26-28)42(46,47)48,17-8-21-52(32)35(53)34-30(41(43,44)45)12-7-20-50-34)36(54)51-22-18-39(27-49,19-23-51)29-11-3-4-13-31(29)57-24-9-16-38(37(55)56)14-5-6-15-38/h3-4,7,11-13,20,25-26,32H,2,5-6,8-10,14-19,21-24H2,1H3,(H,55,56)/t32-,40+/m1/s1
InChIKeyUKBMXKYMLYUTON-DVYFPZHKSA-N
MW848.91 g/mol
LogP9.29
Rot. Bonds13

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

1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid (PubChem CID 88854620) has the molecular formula C42H46F6N4O6S and a molecular weight of 848.91 g/mol. Its IUPAC name is 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
PubChem CID88854620
Molecular FormulaC42H46F6N4O6S
Molecular Weight848.91 g/mol
Exact Mass848.30
IUPAC Name1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-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(C#N)(c2ccccc2OCCCC2(C(=O)O)CCCC2)CC1
InChIInChI=1S/C42H46F6N4O6S/c1-2-10-32-40(58-28-25-33(59-26-28)42(46,47)48,17-8-21-52(32)35(53)34-30(41(43,44)45)12-7-20-50-34)36(54)51-22-18-39(27-49,19-23-51)29-11-3-4-13-31(29)57-24-9-16-38(37(55)56)14-5-6-15-38/h3-4,7,11-13,20,25-26,32H,2,5-6,8-10,14-19,21-24H2,1H3,(H,55,56)/t32-,40+/m1/s1
InChIKeyUKBMXKYMLYUTON-DVYFPZHKSA-N
XLogP9.29
TPSA133.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.91
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-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-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid (CID 88854620) is 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-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(C#N)(c2ccccc2OCCCC2(C(=O)O)CCCC2)CC1.
What is the InChIKey of 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?
The InChIKey is UKBMXKYMLYUTON-DVYFPZHKSA-N. The full InChI is InChI=1S/C42H46F6N4O6S/c1-2-10-32-40(58-28-25-33(59-26-28)42(46,47)48,17-8-21-52(32)35(53)34-30(41(43,44)45)12-7-20-50-34)36(54)51-22-18-39(27-49,19-23-51)29-11-3-4-13-31(29)57-24-9-16-38(37(55)56)14-5-6-15-38/h3-4,7,11-13,20,25-26,32H,2,5-6,8-10,14-19,21-24H2,1H3,(H,55,56)/t32-,40+/m1/s1.
What are the key properties of 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?
1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid has a molecular weight of 848.91 g/mol, XLogP of 9.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 88854620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).