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

C33H32ClFN4O4 — CID 16660006

IUPAC4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc(Cl)c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C33H32ClFN4O4/c1-33(2,3)39-29(22-8-10-24(35)11-9-22)27(19-36-39)30(40)37-25-12-13-28(34)26(18-25)31(41)38-16-14-21(15-17-38)20-4-6-23(7-5-20)32(42)43/h4-13,18-19,21H,14-17H2,1-3H3,(H,37,40)(H,42,43)
InChIKeyYMPBGIFKEDSADL-UHFFFAOYSA-N
MW603.09 g/mol
LogP7.07
Rot. Bonds6

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

4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid (PubChem CID 16660006) has the molecular formula C33H32ClFN4O4 and a molecular weight of 603.09 g/mol. Its IUPAC name is 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid
PubChem CID16660006
Molecular FormulaC33H32ClFN4O4
Molecular Weight603.09 g/mol
Exact Mass602.21
IUPAC Name4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc(Cl)c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C33H32ClFN4O4/c1-33(2,3)39-29(22-8-10-24(35)11-9-22)27(19-36-39)30(40)37-25-12-13-28(34)26(18-25)31(41)38-16-14-21(15-17-38)20-4-6-23(7-5-20)32(42)43/h4-13,18-19,21H,14-17H2,1-3H3,(H,37,40)(H,42,43)
InChIKeyYMPBGIFKEDSADL-UHFFFAOYSA-N
XLogP7.07
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.09
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid (CID 16660006) is 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]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-chlorobenzoyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid is CC(C)(C)n1ncc(C(=O)Nc2ccc(Cl)c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid?
The InChIKey is YMPBGIFKEDSADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O4/c1-33(2,3)39-29(22-8-10-24(35)11-9-22)27(19-36-39)30(40)37-25-12-13-28(34)26(18-25)31(41)38-16-14-21(15-17-38)20-4-6-23(7-5-20)32(42)43/h4-13,18-19,21H,14-17H2,1-3H3,(H,37,40)(H,42,43).
What are the key properties of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid?
4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-chlorobenzoyl]piperidin-4-yl]benzoic acid has a molecular weight of 603.09 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-chlorobenzoyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 16660006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).