1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C31H25ClF6N4O3 — CID 44817163

IUPAC1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1COc1ccc(C(F)(F)F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C31H25ClF6N4O3/c1-17-12-19(27-24(32)14-22(15-40-27)31(36,37)38)2-3-20(17)16-45-26-5-4-21(30(33,34)35)13-23(26)25-6-9-39-29(41-25)42-10-7-18(8-11-42)28(43)44/h2-6,9,12-15,18H,7-8,10-11,16H2,1H3,(H,43,44)
InChIKeyMDWJJMCIPYRGSJ-UHFFFAOYSA-N
MW651.01 g/mol
LogP8.09
Rot. Bonds7

About 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44817163) has the molecular formula C31H25ClF6N4O3 and a molecular weight of 651.01 g/mol. Its IUPAC name is 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44817163
Molecular FormulaC31H25ClF6N4O3
Molecular Weight651.01 g/mol
Exact Mass650.15
IUPAC Name1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1COc1ccc(C(F)(F)F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C31H25ClF6N4O3/c1-17-12-19(27-24(32)14-22(15-40-27)31(36,37)38)2-3-20(17)16-45-26-5-4-21(30(33,34)35)13-23(26)25-6-9-39-29(41-25)42-10-7-18(8-11-42)28(43)44/h2-6,9,12-15,18H,7-8,10-11,16H2,1H3,(H,43,44)
InChIKeyMDWJJMCIPYRGSJ-UHFFFAOYSA-N
XLogP8.09
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.01
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44817163) is 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1COc1ccc(C(F)(F)F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is MDWJJMCIPYRGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF6N4O3/c1-17-12-19(27-24(32)14-22(15-40-27)31(36,37)38)2-3-20(17)16-45-26-5-4-21(30(33,34)35)13-23(26)25-6-9-39-29(41-25)42-10-7-18(8-11-42)28(43)44/h2-6,9,12-15,18H,7-8,10-11,16H2,1H3,(H,43,44).
What are the key properties of 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 651.01 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44817163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).