1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C32H26ClF6N3O3 — CID 44814570

IUPAC1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(Cl)cc2C(F)(F)F)ccc1COc1ccc(C(F)(F)F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C32H26ClF6N3O3/c1-18-14-20(24-6-5-23(33)16-26(24)32(37,38)39)2-3-21(18)17-45-28-7-4-22(31(34,35)36)15-25(28)27-8-11-40-30(41-27)42-12-9-19(10-13-42)29(43)44/h2-8,11,14-16,19H,9-10,12-13,17H2,1H3,(H,43,44)
InChIKeyKDDGTQKZOVSCMT-UHFFFAOYSA-N
MW650.02 g/mol
LogP8.69
Rot. Bonds7

About 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44814570) has the molecular formula C32H26ClF6N3O3 and a molecular weight of 650.02 g/mol. Its IUPAC name is 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44814570
Molecular FormulaC32H26ClF6N3O3
Molecular Weight650.02 g/mol
Exact Mass649.16
IUPAC Name1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(Cl)cc2C(F)(F)F)ccc1COc1ccc(C(F)(F)F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C32H26ClF6N3O3/c1-18-14-20(24-6-5-23(33)16-26(24)32(37,38)39)2-3-21(18)17-45-28-7-4-22(31(34,35)36)15-25(28)27-8-11-40-30(41-27)42-12-9-19(10-13-42)29(43)44/h2-8,11,14-16,19H,9-10,12-13,17H2,1H3,(H,43,44)
InChIKeyKDDGTQKZOVSCMT-UHFFFAOYSA-N
XLogP8.69
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.02
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44814570) is 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(Cl)cc2C(F)(F)F)ccc1COc1ccc(C(F)(F)F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KDDGTQKZOVSCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF6N3O3/c1-18-14-20(24-6-5-23(33)16-26(24)32(37,38)39)2-3-21(18)17-45-28-7-4-22(31(34,35)36)15-25(28)27-8-11-40-30(41-27)42-12-9-19(10-13-42)29(43)44/h2-8,11,14-16,19H,9-10,12-13,17H2,1H3,(H,43,44).
What are the key properties of 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 650.02 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44814570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).