(3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one

C29H35F3N4OS — CID 152892374

IUPAC(3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@H](CC3=NCC(C(F)(F)F)=N3)CC(C)C)ccc21
InChIInChI=1S/C29H35F3N4OS/c1-5-21(6-2)36-24-10-9-20(15-23(24)34-28(36)16-22-8-7-11-38-22)25(37)13-19(12-18(3)4)14-27-33-17-26(35-27)29(30,31)32/h7-11,15,18-19,21H,5-6,12-14,16-17H2,1-4H3/t19-/m1/s1
InChIKeyUDRRTIMGKAUKFI-LJQANCHMSA-N
MW544.69 g/mol
LogP8.09
Rot. Bonds12

About (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one

(3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one (PubChem CID 152892374) has the molecular formula C29H35F3N4OS and a molecular weight of 544.69 g/mol. Its IUPAC name is (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one.

Molecular Properties

Compound Name(3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one
PubChem CID152892374
Molecular FormulaC29H35F3N4OS
Molecular Weight544.69 g/mol
Exact Mass544.25
IUPAC Name(3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@H](CC3=NCC(C(F)(F)F)=N3)CC(C)C)ccc21
InChIInChI=1S/C29H35F3N4OS/c1-5-21(6-2)36-24-10-9-20(15-23(24)34-28(36)16-22-8-7-11-38-22)25(37)13-19(12-18(3)4)14-27-33-17-26(35-27)29(30,31)32/h7-11,15,18-19,21H,5-6,12-14,16-17H2,1-4H3/t19-/m1/s1
InChIKeyUDRRTIMGKAUKFI-LJQANCHMSA-N
XLogP8.09
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one with MolForge

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Related Compounds

Prn-694
CID 90044055
Cmf-019
CID 73442763
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277578
potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
CID 155529276
Methanone, [5-(1-methyl-1H-benzimidazol-2-yl)-2-thienyl]phenyl-
CID 874018
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10151831
N-cyclohexyl-1-(3-hydroxypropyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10160476
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
N-cyclohexyl-1-(2-hydroxyethyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10224336
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10288395

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one?
The IUPAC name of (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one (CID 152892374) is (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one.
What is the SMILES notation for (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one?
The canonical SMILES for (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)C[C@H](CC3=NCC(C(F)(F)F)=N3)CC(C)C)ccc21.
What is the InChIKey of (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one?
The InChIKey is UDRRTIMGKAUKFI-LJQANCHMSA-N. The full InChI is InChI=1S/C29H35F3N4OS/c1-5-21(6-2)36-24-10-9-20(15-23(24)34-28(36)16-22-8-7-11-38-22)25(37)13-19(12-18(3)4)14-27-33-17-26(35-27)29(30,31)32/h7-11,15,18-19,21H,5-6,12-14,16-17H2,1-4H3/t19-/m1/s1.
What are the key properties of (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one?
(3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one has a molecular weight of 544.69 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-1-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]-3-[[5-(trifluoromethyl)-4H-imidazol-2-yl]methyl]hexan-1-one is sourced from PubChem (CID 152892374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).