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

C31H31F3N4O3S — CID 130203126

IUPAC1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(CC3CC3)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H31F3N4O3S/c1-19-15-22(21-9-12-37(13-10-21)17-20-5-6-20)7-8-26(19)41-18-23-11-14-42-28(23)25-3-2-4-27(36-25)38-29(31(32,33)34)24(16-35-38)30(39)40/h2-4,7-8,11,14-16,20-21H,5-6,9-10,12-13,17-18H2,1H3,(H,39,40)
InChIKeyRSIFCPQICJOYEK-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.19
Rot. Bonds9

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

1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130203126) has the molecular formula C31H31F3N4O3S and a molecular weight of 596.68 g/mol. Its IUPAC name is 1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130203126
Molecular FormulaC31H31F3N4O3S
Molecular Weight596.68 g/mol
Exact Mass596.21
IUPAC Name1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(CC3CC3)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C31H31F3N4O3S/c1-19-15-22(21-9-12-37(13-10-21)17-20-5-6-20)7-8-26(19)41-18-23-11-14-42-28(23)25-3-2-4-27(36-25)38-29(31(32,33)34)24(16-35-38)30(39)40/h2-4,7-8,11,14-16,20-21H,5-6,9-10,12-13,17-18H2,1H3,(H,39,40)
InChIKeyRSIFCPQICJOYEK-UHFFFAOYSA-N
XLogP7.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130203126) is 1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(CC3CC3)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RSIFCPQICJOYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3S/c1-19-15-22(21-9-12-37(13-10-21)17-20-5-6-20)7-8-26(19)41-18-23-11-14-42-28(23)25-3-2-4-27(36-25)38-29(31(32,33)34)24(16-35-38)30(39)40/h2-4,7-8,11,14-16,20-21H,5-6,9-10,12-13,17-18H2,1H3,(H,39,40).
What are the key properties of 1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 596.68 g/mol, XLogP of 7.19, 9 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-(cyclopropylmethyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130203126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).