4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid

C35H37FN4O6 — CID 143452149

IUPAC4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid
SMILESCOc1cc(OC)c(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)cc1NC(=O)c1cnn(C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C35H37FN4O6/c1-35(2,3)40-31(23-10-12-25(36)13-11-23)27(20-37-40)32(41)38-28-18-26(29(45-4)19-30(28)46-5)33(42)39-16-14-22(15-17-39)21-6-8-24(9-7-21)34(43)44/h6-13,18-20,22H,14-17H2,1-5H3,(H,38,41)(H,43,44)
InChIKeyBZTYYJLZGZEYQW-UHFFFAOYSA-N
MW628.70 g/mol
LogP6.43
Rot. Bonds8

About 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid

4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid (PubChem CID 143452149) has the molecular formula C35H37FN4O6 and a molecular weight of 628.70 g/mol. Its IUPAC name is 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid
PubChem CID143452149
Molecular FormulaC35H37FN4O6
Molecular Weight628.70 g/mol
Exact Mass628.27
IUPAC Name4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid
SMILESCOc1cc(OC)c(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)cc1NC(=O)c1cnn(C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C35H37FN4O6/c1-35(2,3)40-31(23-10-12-25(36)13-11-23)27(20-37-40)32(41)38-28-18-26(29(45-4)19-30(28)46-5)33(42)39-16-14-22(15-17-39)21-6-8-24(9-7-21)34(43)44/h6-13,18-20,22H,14-17H2,1-5H3,(H,38,41)(H,43,44)
InChIKeyBZTYYJLZGZEYQW-UHFFFAOYSA-N
XLogP6.43
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-N-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-methylphenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143451978
1-tert-butyl-N-[4-chloro-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide;ethane
CID 143451932
4-[4-[[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
6-chloro-N-[2-methoxy-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 118646006
N-[4-[1-(4,5-dimethoxy-2-methylbenzoyl)piperidin-4-yl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 171685696
5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(4-methoxy-3-methylanilino)pyridine-2-sulfonamide
CID 118412866
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 51327506
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 51327321
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281139
4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95725573
N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-4-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 171684341

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid (CID 143452149) is 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid is COc1cc(OC)c(C(=O)N2CCC(c3ccc(C(=O)O)cc3)CC2)cc1NC(=O)c1cnn(C(C)(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid?
The InChIKey is BZTYYJLZGZEYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O6/c1-35(2,3)40-31(23-10-12-25(36)13-11-23)27(20-37-40)32(41)38-28-18-26(29(45-4)19-30(28)46-5)33(42)39-16-14-22(15-17-39)21-6-8-24(9-7-21)34(43)44/h6-13,18-20,22H,14-17H2,1-5H3,(H,38,41)(H,43,44).
What are the key properties of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid?
4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid has a molecular weight of 628.70 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2,4-dimethoxybenzoyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 143452149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).