(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

C17H13ClF3N3OS — CID 7225818

IUPAC(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3OS/c1-9(26-16-23-13-7-4-11(18)8-14(13)24-16)15(25)22-12-5-2-10(3-6-12)17(19,20)21/h2-9H,1H3,(H,22,25)(H,23,24)/t9-/m0/s1
InChIKeyBVRBUFMWAAUTPU-VIFPVBQESA-N
MW399.83 g/mol
LogP5.35
Rot. Bonds4

About (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 7225818) has the molecular formula C17H13ClF3N3OS and a molecular weight of 399.83 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID7225818
Molecular FormulaC17H13ClF3N3OS
Molecular Weight399.83 g/mol
Exact Mass399.04
IUPAC Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3OS/c1-9(26-16-23-13-7-4-11(18)8-14(13)24-16)15(25)22-12-5-2-10(3-6-12)17(19,20)21/h2-9H,1H3,(H,22,25)(H,23,24)/t9-/m0/s1
InChIKeyBVRBUFMWAAUTPU-VIFPVBQESA-N
XLogP5.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2617970
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2618052
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
(2R)-N-(2,6-dimethylphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]propanamide
CID 51956713
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699
N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797556
4-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoylamino]benzamide
CID 55532709
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 55546879
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)propanamide
CID 7756121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 7225818) is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BVRBUFMWAAUTPU-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClF3N3OS/c1-9(26-16-23-13-7-4-11(18)8-14(13)24-16)15(25)22-12-5-2-10(3-6-12)17(19,20)21/h2-9H,1H3,(H,22,25)(H,23,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 399.83 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 7225818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).