N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

C33H34Cl2F3N7O3 — CID 163840491

IUPACN-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Cl)c(Nc3nc4cc(C(=O)NC5CCC(C(F)(F)F)CC5)c(N5CC6C[C@@H]6C5)cc4n3C)c2Cl)no1
InChIInChI=1S/C33H34Cl2F3N7O3/c1-16-9-25(43-48-16)31(47)39-13-17-3-8-23(34)29(28(17)35)42-32-41-24-11-22(30(46)40-21-6-4-20(5-7-21)33(36,37)38)26(12-27(24)44(32)2)45-14-18-10-19(18)15-45/h3,8-9,11-12,18-21H,4-7,10,13-15H2,1-2H3,(H,39,47)(H,40,46)(H,41,42)/t18-,19?,20?,21?/m1/s1
InChIKeyOLOFSKQTGIGDER-YXOXRFPUSA-N
MW704.58 g/mol
LogP7.16
Rot. Bonds8

About N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 163840491) has the molecular formula C33H34Cl2F3N7O3 and a molecular weight of 704.58 g/mol. Its IUPAC name is N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID163840491
Molecular FormulaC33H34Cl2F3N7O3
Molecular Weight704.58 g/mol
Exact Mass703.21
IUPAC NameN-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(Cl)c(Nc3nc4cc(C(=O)NC5CCC(C(F)(F)F)CC5)c(N5CC6C[C@@H]6C5)cc4n3C)c2Cl)no1
InChIInChI=1S/C33H34Cl2F3N7O3/c1-16-9-25(43-48-16)31(47)39-13-17-3-8-23(34)29(28(17)35)42-32-41-24-11-22(30(46)40-21-6-4-20(5-7-21)33(36,37)38)26(12-27(24)44(32)2)45-14-18-10-19(18)15-45/h3,8-9,11-12,18-21H,4-7,10,13-15H2,1-2H3,(H,39,47)(H,40,46)(H,41,42)/t18-,19?,20?,21?/m1/s1
InChIKeyOLOFSKQTGIGDER-YXOXRFPUSA-N
XLogP7.16
TPSA117.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.58
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 123792307
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 67978805
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 67978823
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(2-methoxypyridine-4-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 67978872
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 88539190
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
CID 147801421
6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
CID 123807816
2-[2,6-dichloro-3-[[(2-fluoro-4-hydroxybenzoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 88539157
2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 123659666
2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 45137757
6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 123224034
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
CID 67957576

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 163840491) is N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(Cl)c(Nc3nc4cc(C(=O)NC5CCC(C(F)(F)F)CC5)c(N5CC6C[C@@H]6C5)cc4n3C)c2Cl)no1.
What is the InChIKey of N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is OLOFSKQTGIGDER-YXOXRFPUSA-N. The full InChI is InChI=1S/C33H34Cl2F3N7O3/c1-16-9-25(43-48-16)31(47)39-13-17-3-8-23(34)29(28(17)35)42-32-41-24-11-22(30(46)40-21-6-4-20(5-7-21)33(36,37)38)26(12-27(24)44(32)2)45-14-18-10-19(18)15-45/h3,8-9,11-12,18-21H,4-7,10,13-15H2,1-2H3,(H,39,47)(H,40,46)(H,41,42)/t18-,19?,20?,21?/m1/s1.
What are the key properties of N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 704.58 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 163840491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).