N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C24H25F3N4O3S — CID 118223802

IUPACN-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CS(=O)(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cccc(C)c32)C1
InChIInChI=1S/C24H25F3N4O3S/c1-3-35(33,34)30-13-5-4-11-19(15-30)31-21-16(2)8-6-12-20(21)28-23(31)29-22(32)17-9-7-10-18(14-17)24(25,26)27/h3,6-10,12,14,19H,1,4-5,11,13,15H2,2H3,(H,28,29,32)/t19-/m1/s1
InChIKeyPNCBXMHNZVNRIP-LJQANCHMSA-N
MW506.55 g/mol
LogP5.12
Rot. Bonds5

About N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 118223802) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID118223802
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC NameN-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CS(=O)(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cccc(C)c32)C1
InChIInChI=1S/C24H25F3N4O3S/c1-3-35(33,34)30-13-5-4-11-19(15-30)31-21-16(2)8-6-12-20(21)28-23(31)29-22(32)17-9-7-10-18(14-17)24(25,26)27/h3,6-10,12,14,19H,1,4-5,11,13,15H2,2H3,(H,28,29,32)/t19-/m1/s1
InChIKeyPNCBXMHNZVNRIP-LJQANCHMSA-N
XLogP5.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 154069981
6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylic acid
CID 154464991
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide
CID 118223861
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475
3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 123519399
N-(1-cyclohexyl-5-fluorobenzimidazol-2-yl)-3-(trifluoromethyl)benzamide
CID 138656728
N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679989
N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 118401960
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
CID 169308259

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 118223802) is N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CS(=O)(=O)N1CCCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cccc(C)c32)C1.
What is the InChIKey of N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is PNCBXMHNZVNRIP-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-3-35(33,34)30-13-5-4-11-19(15-30)31-21-16(2)8-6-12-20(21)28-23(31)29-22(32)17-9-7-10-18(14-17)24(25,26)27/h3,6-10,12,14,19H,1,4-5,11,13,15H2,2H3,(H,28,29,32)/t19-/m1/s1.
What are the key properties of N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 506.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118223802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).