1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H29F3N4O4 — CID 59452077

IUPAC1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2C)CC1
InChIInChI=1S/C31H29F3N4O4/c1-19-16-21(10-11-23(19)22-12-14-37(15-13-22)20(2)39)18-42-27-8-4-3-6-24(27)26-7-5-9-28(36-26)38-29(31(32,33)34)25(17-35-38)30(40)41/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,40,41)
InChIKeyQBJYWOGZPNDGFT-UHFFFAOYSA-N
MW578.59 g/mol
LogP6.26
Rot. Bonds7

About 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59452077) has the molecular formula C31H29F3N4O4 and a molecular weight of 578.59 g/mol. Its IUPAC name is 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59452077
Molecular FormulaC31H29F3N4O4
Molecular Weight578.59 g/mol
Exact Mass578.21
IUPAC Name1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2C)CC1
InChIInChI=1S/C31H29F3N4O4/c1-19-16-21(10-11-23(19)22-12-14-37(15-13-22)20(2)39)18-42-27-8-4-3-6-24(27)26-7-5-9-28(36-26)38-29(31(32,33)34)25(17-35-38)30(40)41/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,40,41)
InChIKeyQBJYWOGZPNDGFT-UHFFFAOYSA-N
XLogP6.26
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59452077) is 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2C)CC1.
What is the InChIKey of 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QBJYWOGZPNDGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O4/c1-19-16-21(10-11-23(19)22-12-14-37(15-13-22)20(2)39)18-42-27-8-4-3-6-24(27)26-7-5-9-28(36-26)38-29(31(32,33)34)25(17-35-38)30(40)41/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,40,41).
What are the key properties of 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 578.59 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).