benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate

C30H33F7N4O3 — CID 175384745

IUPACbenzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate
SMILESCC(C)(F)CNC(=O)C(c1ccc2[nH]c([C@@H](NC(=O)OCc3ccccc3)C3CCC(F)(F)CC3)nc2c1F)C(F)C(F)F
InChIInChI=1S/C30H33F7N4O3/c1-29(2,35)15-38-27(42)20(22(32)25(33)34)18-8-9-19-24(21(18)31)40-26(39-19)23(17-10-12-30(36,37)13-11-17)41-28(43)44-14-16-6-4-3-5-7-16/h3-9,17,20,22-23,25H,10-15H2,1-2H3,(H,38,42)(H,39,40)(H,41,43)/t20?,22?,23-/m0/s1
InChIKeyRMGUBDPGPNIKML-SDVLMSEASA-N
MW630.61 g/mol
LogP7.05
Rot. Bonds11

About benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate

benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate (PubChem CID 175384745) has the molecular formula C30H33F7N4O3 and a molecular weight of 630.61 g/mol. Its IUPAC name is benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate
PubChem CID175384745
Molecular FormulaC30H33F7N4O3
Molecular Weight630.61 g/mol
Exact Mass630.24
IUPAC Namebenzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate
SMILESCC(C)(F)CNC(=O)C(c1ccc2[nH]c([C@@H](NC(=O)OCc3ccccc3)C3CCC(F)(F)CC3)nc2c1F)C(F)C(F)F
InChIInChI=1S/C30H33F7N4O3/c1-29(2,35)15-38-27(42)20(22(32)25(33)34)18-8-9-19-24(21(18)31)40-26(39-19)23(17-10-12-30(36,37)13-11-17)41-28(43)44-14-16-6-4-3-5-7-16/h3-9,17,20,22-23,25H,10-15H2,1-2H3,(H,38,42)(H,39,40)(H,41,43)/t20?,22?,23-/m0/s1
InChIKeyRMGUBDPGPNIKML-SDVLMSEASA-N
XLogP7.05
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175384617
2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide
CID 167437867
benzyl N-[(1S)-2-[2-amino-4-[1-(3,3-difluoroazetidin-1-yl)-3,4,4-trifluoro-1-oxobutan-2-yl]-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
CID 175384740
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 159431779
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155315307
(Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen
CID 156881248
benzyl N-[2,2-dicyclopropyl-1-[5-[4,4-difluoro-1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamate
CID 163289596
tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate
CID 142620669
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170550904
ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 170550928
N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167437798

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate (CID 175384745) is benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate is CC(C)(F)CNC(=O)C(c1ccc2[nH]c([C@@H](NC(=O)OCc3ccccc3)C3CCC(F)(F)CC3)nc2c1F)C(F)C(F)F.
What is the InChIKey of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate?
The InChIKey is RMGUBDPGPNIKML-SDVLMSEASA-N. The full InChI is InChI=1S/C30H33F7N4O3/c1-29(2,35)15-38-27(42)20(22(32)25(33)34)18-8-9-19-24(21(18)31)40-26(39-19)23(17-10-12-30(36,37)13-11-17)41-28(43)44-14-16-6-4-3-5-7-16/h3-9,17,20,22-23,25H,10-15H2,1-2H3,(H,38,42)(H,39,40)(H,41,43)/t20?,22?,23-/m0/s1.
What are the key properties of benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate?
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate has a molecular weight of 630.61 g/mol, XLogP of 7.05, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 175384745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).