N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide

C28H26ClF2N3O3 — CID 70865677

IUPACN-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide
SMILESCOc1cc(C(C)(C)c2cnc(C(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(F)cc2)ccc1C(C)O
InChIInChI=1S/C28H26ClF2N3O3/c1-16(35)21-11-5-17(13-24(21)37-4)28(2,3)25-15-32-26(34(25)20-9-6-18(30)7-10-20)27(36)33-19-8-12-23(31)22(29)14-19/h5-16,35H,1-4H3,(H,33,36)
InChIKeyFDVKVCSJCMHDIP-UHFFFAOYSA-N
MW525.98 g/mol
LogP6.44
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide (PubChem CID 70865677) has the molecular formula C28H26ClF2N3O3 and a molecular weight of 525.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide
PubChem CID70865677
Molecular FormulaC28H26ClF2N3O3
Molecular Weight525.98 g/mol
Exact Mass525.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide
SMILESCOc1cc(C(C)(C)c2cnc(C(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(F)cc2)ccc1C(C)O
InChIInChI=1S/C28H26ClF2N3O3/c1-16(35)21-11-5-17(13-24(21)37-4)28(2,3)25-15-32-26(34(25)20-9-6-18(30)7-10-20)27(36)33-19-8-12-23(31)22(29)14-19/h5-16,35H,1-4H3,(H,33,36)
InChIKeyFDVKVCSJCMHDIP-UHFFFAOYSA-N
XLogP6.44
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.98
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
CID 70865717
1-[4-[2-[2-[2-(2-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
CID 70865853
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 46908742
2-[1-(3,4-dichlorophenoxy)ethyl]-5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66740452
N-(3-chloro-4-fluorophenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100713672
4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide
CID 91038210
2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid
CID 86662222
4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]butanoic acid
CID 66741031
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 46908550
2-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluoroanilino]ethyl-trimethylazanium chloride
CID 67236873
N-(3-chloro-4-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109257939
2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid
CID 66740131

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide (CID 70865677) is N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide is COc1cc(C(C)(C)c2cnc(C(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccc(F)cc2)ccc1C(C)O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide?
The InChIKey is FDVKVCSJCMHDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O3/c1-16(35)21-11-5-17(13-24(21)37-4)28(2,3)25-15-32-26(34(25)20-9-6-18(30)7-10-20)27(36)33-19-8-12-23(31)22(29)14-19/h5-16,35H,1-4H3,(H,33,36).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide has a molecular weight of 525.98 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(4-fluorophenyl)-5-[2-[4-(1-hydroxyethyl)-3-methoxyphenyl]propan-2-yl]imidazole-2-carboxamide is sourced from PubChem (CID 70865677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).