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

C31H28ClF3N4O3 — CID 44814569

IUPAC1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C31H28ClF3N4O3/c1-18-3-6-27(24(13-18)26-7-10-36-30(38-26)39-11-8-20(9-12-39)29(40)41)42-17-22-5-4-21(14-19(22)2)28-25(32)15-23(16-37-28)31(33,34)35/h3-7,10,13-16,20H,8-9,11-12,17H2,1-2H3,(H,40,41)
InChIKeyBIKUOMHFVXGKAC-UHFFFAOYSA-N
MW597.04 g/mol
LogP7.37
Rot. Bonds7

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

1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44814569) has the molecular formula C31H28ClF3N4O3 and a molecular weight of 597.04 g/mol. Its IUPAC name is 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44814569
Molecular FormulaC31H28ClF3N4O3
Molecular Weight597.04 g/mol
Exact Mass596.18
IUPAC Name1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C31H28ClF3N4O3/c1-18-3-6-27(24(13-18)26-7-10-36-30(38-26)39-11-8-20(9-12-39)29(40)41)42-17-22-5-4-21(14-19(22)2)28-25(32)15-23(16-37-28)31(33,34)35/h3-7,10,13-16,20H,8-9,11-12,17H2,1-2H3,(H,40,41)
InChIKeyBIKUOMHFVXGKAC-UHFFFAOYSA-N
XLogP7.37
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.04
LogP ≤ 57.37
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-methylphenyl]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-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44814569) is 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]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-methylphenyl]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-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BIKUOMHFVXGKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O3/c1-18-3-6-27(24(13-18)26-7-10-36-30(38-26)39-11-8-20(9-12-39)29(40)41)42-17-22-5-4-21(14-19(22)2)28-25(32)15-23(16-37-28)31(33,34)35/h3-7,10,13-16,20H,8-9,11-12,17H2,1-2H3,(H,40,41).
What are the key properties of 1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 597.04 g/mol, XLogP of 7.37, 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-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44814569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).