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

C31H28F4N4O5 — CID 59451998

IUPAC1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3cc(F)ccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1
InChIInChI=1S/C31H28F4N4O5/c1-18-14-20(19-10-12-38(13-11-19)30(42)43-2)6-7-21(18)17-44-26-15-22(32)8-9-23(26)25-4-3-5-27(37-25)39-28(31(33,34)35)24(16-36-39)29(40)41/h3-9,14-16,19H,10-13,17H2,1-2H3,(H,40,41)
InChIKeyJPQKUMINOHINHQ-UHFFFAOYSA-N
MW612.58 g/mol
LogP6.62
Rot. Bonds7

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

1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59451998) has the molecular formula C31H28F4N4O5 and a molecular weight of 612.58 g/mol. Its IUPAC name is 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59451998
Molecular FormulaC31H28F4N4O5
Molecular Weight612.58 g/mol
Exact Mass612.20
IUPAC Name1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC(=O)N1CCC(c2ccc(COc3cc(F)ccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1
InChIInChI=1S/C31H28F4N4O5/c1-18-14-20(19-10-12-38(13-11-19)30(42)43-2)6-7-21(18)17-44-26-15-22(32)8-9-23(26)25-4-3-5-27(37-25)39-28(31(33,34)35)24(16-36-39)29(40)41/h3-9,14-16,19H,10-13,17H2,1-2H3,(H,40,41)
InChIKeyJPQKUMINOHINHQ-UHFFFAOYSA-N
XLogP6.62
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59451998) is 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COC(=O)N1CCC(c2ccc(COc3cc(F)ccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1.
What is the InChIKey of 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JPQKUMINOHINHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O5/c1-18-14-20(19-10-12-38(13-11-19)30(42)43-2)6-7-21(18)17-44-26-15-22(32)8-9-23(26)25-4-3-5-27(37-25)39-28(31(33,34)35)24(16-36-39)29(40)41/h3-9,14-16,19H,10-13,17H2,1-2H3,(H,40,41).
What are the key properties of 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 612.58 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-fluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59451998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).