1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C30H25F3N4O3S — CID 44815944

IUPAC1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C#N)cn2)ccc1COc1ccc(C(F)(F)F)cc1-c1csc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C30H25F3N4O3S/c1-18-12-21(25-6-2-19(14-34)15-35-25)3-4-22(18)16-40-27-7-5-23(30(31,32)33)13-24(27)26-17-41-29(36-26)37-10-8-20(9-11-37)28(38)39/h2-7,12-13,15,17,20H,8-11,16H2,1H3,(H,38,39)
InChIKeyKMEZOUJZWQRNPJ-UHFFFAOYSA-N
MW578.62 g/mol
LogP6.95
Rot. Bonds7

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

1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 44815944) has the molecular formula C30H25F3N4O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID44815944
Molecular FormulaC30H25F3N4O3S
Molecular Weight578.62 g/mol
Exact Mass578.16
IUPAC Name1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C#N)cn2)ccc1COc1ccc(C(F)(F)F)cc1-c1csc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C30H25F3N4O3S/c1-18-12-21(25-6-2-19(14-34)15-35-25)3-4-22(18)16-40-27-7-5-23(30(31,32)33)13-24(27)26-17-41-29(36-26)37-10-8-20(9-11-37)28(38)39/h2-7,12-13,15,17,20H,8-11,16H2,1H3,(H,38,39)
InChIKeyKMEZOUJZWQRNPJ-UHFFFAOYSA-N
XLogP6.95
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 44815944) is 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(C#N)cn2)ccc1COc1ccc(C(F)(F)F)cc1-c1csc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KMEZOUJZWQRNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O3S/c1-18-12-21(25-6-2-19(14-34)15-35-25)3-4-22(18)16-40-27-7-5-23(30(31,32)33)13-24(27)26-17-41-29(36-26)37-10-8-20(9-11-37)28(38)39/h2-7,12-13,15,17,20H,8-11,16H2,1H3,(H,38,39).
What are the key properties of 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 578.62 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44815944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).