(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid

C29H28F6N4O3 — CID 71767732

IUPAC(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
SMILESCc1cc(-c2ncc(C(F)(F)F)cn2)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C29H28F6N4O3/c1-17-13-19(25-36-14-21(15-37-25)29(33,34)35)6-9-23(17)24(10-11-28(30,31)32)38-22-7-4-18(5-8-22)26(40)39-12-2-3-20(16-39)27(41)42/h4-9,13-15,20,24,38H,2-3,10-12,16H2,1H3,(H,41,42)/t20-,24?/m1/s1
InChIKeyHYBIWCXMSAEBQK-CGHJUBPDSA-N
MW594.56 g/mol
LogP6.90
Rot. Bonds8

About (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid

(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid (PubChem CID 71767732) has the molecular formula C29H28F6N4O3 and a molecular weight of 594.56 g/mol. Its IUPAC name is (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
PubChem CID71767732
Molecular FormulaC29H28F6N4O3
Molecular Weight594.56 g/mol
Exact Mass594.21
IUPAC Name(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
SMILESCc1cc(-c2ncc(C(F)(F)F)cn2)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C29H28F6N4O3/c1-17-13-19(25-36-14-21(15-37-25)29(33,34)35)6-9-23(17)24(10-11-28(30,31)32)38-22-7-4-18(5-8-22)26(40)39-12-2-3-20(16-39)27(41)42/h4-9,13-15,20,24,38H,2-3,10-12,16H2,1H3,(H,41,42)/t20-,24?/m1/s1
InChIKeyHYBIWCXMSAEBQK-CGHJUBPDSA-N
XLogP6.90
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-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 (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid (CID 71767732) is (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid is Cc1cc(-c2ncc(C(F)(F)F)cn2)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is HYBIWCXMSAEBQK-CGHJUBPDSA-N. The full InChI is InChI=1S/C29H28F6N4O3/c1-17-13-19(25-36-14-21(15-37-25)29(33,34)35)6-9-23(17)24(10-11-28(30,31)32)38-22-7-4-18(5-8-22)26(40)39-12-2-3-20(16-39)27(41)42/h4-9,13-15,20,24,38H,2-3,10-12,16H2,1H3,(H,41,42)/t20-,24?/m1/s1.
What are the key properties of (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid?
(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 594.56 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 71767732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).