methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate

C28H32ClF3N4O4 — CID 118311141

IUPACmethyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1Cl
InChIInChI=1S/C28H32ClF3N4O4/c1-15-10-18(14-27(3,4)13-15)36-23-12-21(29)20(24(37)33-16(2)25(38)39-5)11-22(23)35-26(36)34-17-6-8-19(9-7-17)40-28(30,31)32/h6-9,11-12,15-16,18H,10,13-14H2,1-5H3,(H,33,37)(H,34,35)/t15-,16-,18+/m0/s1
InChIKeyGXLQVZJGPSRAHR-XYJFISCASA-N
MW581.04 g/mol
LogP7.01
Rot. Bonds7

About methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate

methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 118311141) has the molecular formula C28H32ClF3N4O4 and a molecular weight of 581.04 g/mol. Its IUPAC name is methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate
PubChem CID118311141
Molecular FormulaC28H32ClF3N4O4
Molecular Weight581.04 g/mol
Exact Mass580.21
IUPAC Namemethyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1Cl
InChIInChI=1S/C28H32ClF3N4O4/c1-15-10-18(14-27(3,4)13-15)36-23-12-21(29)20(24(37)33-16(2)25(38)39-5)11-22(23)35-26(36)34-17-6-8-19(9-7-17)40-28(30,31)32/h6-9,11-12,15-16,18H,10,13-14H2,1-5H3,(H,33,37)(H,34,35)/t15-,16-,18+/m0/s1
InChIKeyGXLQVZJGPSRAHR-XYJFISCASA-N
XLogP7.01
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate (CID 118311141) is methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2cc1Cl.
What is the InChIKey of methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is GXLQVZJGPSRAHR-XYJFISCASA-N. The full InChI is InChI=1S/C28H32ClF3N4O4/c1-15-10-18(14-27(3,4)13-15)36-23-12-21(29)20(24(37)33-16(2)25(38)39-5)11-22(23)35-26(36)34-17-6-8-19(9-7-17)40-28(30,31)32/h6-9,11-12,15-16,18H,10,13-14H2,1-5H3,(H,33,37)(H,34,35)/t15-,16-,18+/m0/s1.
What are the key properties of methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate?
methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 581.04 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 118311141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).