1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H31F3N4O4S — CID 130203093

IUPAC1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OCc1c(C)csc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H31F3N4O4S/c1-18-14-22(20-10-12-38(13-11-20)30(40)21-6-7-21)8-9-26(18)43-16-24-19(2)17-44-28(24)25-4-3-5-27(37-25)39-29(32(33,34)35)23(15-36-39)31(41)42/h3-5,8-9,14-15,17,20-21H,6-7,10-13,16H2,1-2H3,(H,41,42)
InChIKeyAKIOCJUOEKYWLH-UHFFFAOYSA-N
MW624.69 g/mol
LogP7.02
Rot. Bonds8

About 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130203093) has the molecular formula C32H31F3N4O4S and a molecular weight of 624.69 g/mol. Its IUPAC name is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130203093
Molecular FormulaC32H31F3N4O4S
Molecular Weight624.69 g/mol
Exact Mass624.20
IUPAC Name1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OCc1c(C)csc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H31F3N4O4S/c1-18-14-22(20-10-12-38(13-11-20)30(40)21-6-7-21)8-9-26(18)43-16-24-19(2)17-44-28(24)25-4-3-5-27(37-25)39-29(32(33,34)35)23(15-36-39)31(41)42/h3-5,8-9,14-15,17,20-21H,6-7,10-13,16H2,1-2H3,(H,41,42)
InChIKeyAKIOCJUOEKYWLH-UHFFFAOYSA-N
XLogP7.02
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130203093) is 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1OCc1c(C)csc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is AKIOCJUOEKYWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4S/c1-18-14-22(20-10-12-38(13-11-20)30(40)21-6-7-21)8-9-26(18)43-16-24-19(2)17-44-28(24)25-4-3-5-27(37-25)39-29(32(33,34)35)23(15-36-39)31(41)42/h3-5,8-9,14-15,17,20-21H,6-7,10-13,16H2,1-2H3,(H,41,42).
What are the key properties of 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 624.69 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]-4-methylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130203093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).