1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H32F6N4O3S — CID 118628553

IUPAC1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1cc(C(C)C)sc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H32F6N4O3S/c1-18(2)26-14-22(16-45-25-8-7-21(13-19(25)3)20-9-11-41(12-10-20)17-31(33,34)35)28(46-26)24-5-4-6-27(40-24)42-29(32(36,37)38)23(15-39-42)30(43)44/h4-8,13-15,18,20H,9-12,16-17H2,1-3H3,(H,43,44)
InChIKeyCIPNFRLWJBKZJA-UHFFFAOYSA-N
MW666.69 g/mol
LogP8.47
Rot. Bonds9

About 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628553) has the molecular formula C32H32F6N4O3S and a molecular weight of 666.69 g/mol. Its IUPAC name is 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628553
Molecular FormulaC32H32F6N4O3S
Molecular Weight666.69 g/mol
Exact Mass666.21
IUPAC Name1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1cc(C(C)C)sc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H32F6N4O3S/c1-18(2)26-14-22(16-45-25-8-7-21(13-19(25)3)20-9-11-41(12-10-20)17-31(33,34)35)28(46-26)24-5-4-6-27(40-24)42-29(32(36,37)38)23(15-39-42)30(43)44/h4-8,13-15,18,20H,9-12,16-17H2,1-3H3,(H,43,44)
InChIKeyCIPNFRLWJBKZJA-UHFFFAOYSA-N
XLogP8.47
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628553) is 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1cc(C(C)C)sc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CIPNFRLWJBKZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F6N4O3S/c1-18(2)26-14-22(16-45-25-8-7-21(13-19(25)3)20-9-11-41(12-10-20)17-31(33,34)35)28(46-26)24-5-4-6-27(40-24)42-29(32(36,37)38)23(15-39-42)30(43)44/h4-8,13-15,18,20H,9-12,16-17H2,1-3H3,(H,43,44).
What are the key properties of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 666.69 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).