N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide

C18H13ClF5N3OS — CID 46660249

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H13ClF5N3OS/c1-9(15(28)25-12-7-6-10(19)8-11(12)18(22,23)24)29-17-26-13-4-2-3-5-14(13)27(17)16(20)21/h2-9,16H,1H3,(H,25,28)
InChIKeyUPDYDGZYGQMFOJ-UHFFFAOYSA-N
MW449.83 g/mol
LogP6.22
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 46660249) has the molecular formula C18H13ClF5N3OS and a molecular weight of 449.83 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID46660249
Molecular FormulaC18H13ClF5N3OS
Molecular Weight449.83 g/mol
Exact Mass449.04
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H13ClF5N3OS/c1-9(15(28)25-12-7-6-10(19)8-11(12)18(22,23)24)29-17-26-13-4-2-3-5-14(13)27(17)16(20)21/h2-9,16H,1H3,(H,25,28)
InChIKeyUPDYDGZYGQMFOJ-UHFFFAOYSA-N
XLogP6.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51234509
N-(3-acetylphenyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280107
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 46574997
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 24520409
N-(tert-butylcarbamoyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280153
(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 33249136
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500296

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide (CID 46660249) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide is CC(Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is UPDYDGZYGQMFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF5N3OS/c1-9(15(28)25-12-7-6-10(19)8-11(12)18(22,23)24)29-17-26-13-4-2-3-5-14(13)27(17)16(20)21/h2-9,16H,1H3,(H,25,28).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 449.83 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46660249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).