N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide

C28H25F3N4O2 — CID 147423324

IUPACN-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCC5CC5)c4)ccc32)c1
InChIInChI=1S/C28H25F3N4O2/c29-28(30,31)12-11-26(36)34-22-5-2-6-23(15-22)35-17-33-24-14-20(9-10-25(24)35)19-3-1-4-21(13-19)27(37)32-16-18-7-8-18/h1-6,9-10,13-15,17-18H,7-8,11-12,16H2,(H,32,37)(H,34,36)
InChIKeyDSXPMVSLXWJNMO-UHFFFAOYSA-N
MW506.53 g/mol
LogP6.11
Rot. Bonds8

About N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide

N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide (PubChem CID 147423324) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide
PubChem CID147423324
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC NameN-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide
SMILESO=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCC5CC5)c4)ccc32)c1
InChIInChI=1S/C28H25F3N4O2/c29-28(30,31)12-11-26(36)34-22-5-2-6-23(15-22)35-17-33-24-14-20(9-10-25(24)35)19-3-1-4-21(13-19)27(37)32-16-18-7-8-18/h1-6,9-10,13-15,17-18H,7-8,11-12,16H2,(H,32,37)(H,34,36)
InChIKeyDSXPMVSLXWJNMO-UHFFFAOYSA-N
XLogP6.11
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide
CID 147075477
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CID 57386158
1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 68595951
1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 143011539
2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 123972686
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]benzamide
CID 134801187
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CID 168521648
1-(3-fluorophenyl)-N-propylbenzimidazole-5-carboxamide
CID 3447663
3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid
CID 18457811
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(3-fluorophenyl)benzamide
CID 119740426
1-[3-[3-(methanesulfonamido)phenyl]phenyl]-N-methylbenzimidazole-5-carboxamide
CID 11718716
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158904532

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide (CID 147423324) is N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide is O=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cccc(C(=O)NCC5CC5)c4)ccc32)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide?
The InChIKey is DSXPMVSLXWJNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c29-28(30,31)12-11-26(36)34-22-5-2-6-23(15-22)35-17-33-24-14-20(9-10-25(24)35)19-3-1-4-21(13-19)27(37)32-16-18-7-8-18/h1-6,9-10,13-15,17-18H,7-8,11-12,16H2,(H,32,37)(H,34,36).
What are the key properties of N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide?
N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide has a molecular weight of 506.53 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 147423324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).