N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide

C25H19ClF4N4O2 — CID 157476374

IUPACN-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide
SMILESCC(=O)CCc1ccc(NC(=O)C2=CN=C(c3c(-c4ccc(F)cc4)ncn3C(F)(F)F)C2)c(Cl)c1
InChIInChI=1S/C25H19ClF4N4O2/c1-14(35)2-3-15-4-9-20(19(26)10-15)33-24(36)17-11-21(31-12-17)23-22(16-5-7-18(27)8-6-16)32-13-34(23)25(28,29)30/h4-10,12-13H,2-3,11H2,1H3,(H,33,36)
InChIKeyNWLDTUSVWKUJEG-UHFFFAOYSA-N
MW518.90 g/mol
LogP6.06
Rot. Bonds7

About N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide

N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide (PubChem CID 157476374) has the molecular formula C25H19ClF4N4O2 and a molecular weight of 518.90 g/mol. Its IUPAC name is N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide
PubChem CID157476374
Molecular FormulaC25H19ClF4N4O2
Molecular Weight518.90 g/mol
Exact Mass518.11
IUPAC NameN-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide
SMILESCC(=O)CCc1ccc(NC(=O)C2=CN=C(c3c(-c4ccc(F)cc4)ncn3C(F)(F)F)C2)c(Cl)c1
InChIInChI=1S/C25H19ClF4N4O2/c1-14(35)2-3-15-4-9-20(19(26)10-15)33-24(36)17-11-21(31-12-17)23-22(16-5-7-18(27)8-6-16)32-13-34(23)25(28,29)30/h4-10,12-13H,2-3,11H2,1H3,(H,33,36)
InChIKeyNWLDTUSVWKUJEG-UHFFFAOYSA-N
XLogP6.06
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.90
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide
CID 154685954
N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide
CID 161338888
N-(4-acetyl-2-chlorophenyl)-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(2-fluoro-4-piperidin-1-ylphenyl)-3H-pyrrole-4-carboxamide;3-[4-[2-[2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-1H-imidazol-5-yl]-2-oxoethyl]-3-methoxyphenyl]propanoic acid
CID 159759767
N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
CID 154685959
N-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110299582
N-(2-chloro-4-fluorophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 50945386
methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
CID 164938163
5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 39821122
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
N-[2-chloro-4-[2-[(6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]acetamide
CID 86305990
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 165488514
N-(2-chloro-4-methylphenyl)-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 7643135

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide?
The IUPAC name of N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide (CID 157476374) is N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide?
The canonical SMILES for N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide is CC(=O)CCc1ccc(NC(=O)C2=CN=C(c3c(-c4ccc(F)cc4)ncn3C(F)(F)F)C2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide?
The InChIKey is NWLDTUSVWKUJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N4O2/c1-14(35)2-3-15-4-9-20(19(26)10-15)33-24(36)17-11-21(31-12-17)23-22(16-5-7-18(27)8-6-16)32-13-34(23)25(28,29)30/h4-10,12-13H,2-3,11H2,1H3,(H,33,36).
What are the key properties of N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide?
N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide has a molecular weight of 518.90 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide is sourced from PubChem (CID 157476374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).