1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea

C20H21ClF2N4O — CID 42889930

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea
SMILESCC(NC(=O)N(C)C(C)c1ccc(Cl)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H21ClF2N4O/c1-12(18-25-16-6-4-5-7-17(16)27(18)19(22)23)24-20(28)26(3)13(2)14-8-10-15(21)11-9-14/h4-13,19H,1-3H3,(H,24,28)
InChIKeyLMEIXNFWUHXPLD-UHFFFAOYSA-N
MW406.86 g/mol
LogP5.55
Rot. Bonds5

About 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea

1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea (PubChem CID 42889930) has the molecular formula C20H21ClF2N4O and a molecular weight of 406.86 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea
PubChem CID42889930
Molecular FormulaC20H21ClF2N4O
Molecular Weight406.86 g/mol
Exact Mass406.14
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea
SMILESCC(NC(=O)N(C)C(C)c1ccc(Cl)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H21ClF2N4O/c1-12(18-25-16-6-4-5-7-17(16)27(18)19(22)23)24-20(28)26(3)13(2)14-8-10-15(21)11-9-14/h4-13,19H,1-3H3,(H,24,28)
InChIKeyLMEIXNFWUHXPLD-UHFFFAOYSA-N
XLogP5.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.86
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]acetamide
CID 24608823
2-chloro-N-[(1R)-3-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41272385
2-(2-bromo-4-chlorophenoxy)-N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]propanamide
CID 24665902
1-[1-(4-chlorophenyl)ethyl]-3-[1-(3-fluorophenyl)ethyl]-1-methylurea
CID 42951448
2-(4-chlorophenyl)-N-[1-[1-(1-phenylethyl)benzimidazol-2-yl]ethyl]acetamide
CID 16973009
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
CID 24597937
2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide
CID 46951717
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42932140
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 40789357
N-[(1R)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 7214248

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea (CID 42889930) is 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea is CC(NC(=O)N(C)C(C)c1ccc(Cl)cc1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea?
The InChIKey is LMEIXNFWUHXPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O/c1-12(18-25-16-6-4-5-7-17(16)27(18)19(22)23)24-20(28)26(3)13(2)14-8-10-15(21)11-9-14/h4-13,19H,1-3H3,(H,24,28).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea?
1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea has a molecular weight of 406.86 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-1-methylurea is sourced from PubChem (CID 42889930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).