methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate

C27H32F3N3O3 — CID 118310303

IUPACmethyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-17-13-20(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-19-7-9-21(10-8-19)36-27(28,29)30/h5,7-11,14,17,20H,6,12-13,15-16H2,1-4H3,(H,31,32)/t17-,20+/m1/s1
InChIKeyDGMNKGJNFMPOBU-XLIONFOSSA-N
MW503.57 g/mol
LogP7.17
Rot. Bonds7

About methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate

methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (PubChem CID 118310303) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
PubChem CID118310303
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Namemethyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-17-13-20(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-19-7-9-21(10-8-19)36-27(28,29)30/h5,7-11,14,17,20H,6,12-13,15-16H2,1-4H3,(H,31,32)/t17-,20+/m1/s1
InChIKeyDGMNKGJNFMPOBU-XLIONFOSSA-N
XLogP7.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate (CID 118310303) is methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is COC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
The InChIKey is DGMNKGJNFMPOBU-XLIONFOSSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-17-13-20(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-19-7-9-21(10-8-19)36-27(28,29)30/h5,7-11,14,17,20H,6,12-13,15-16H2,1-4H3,(H,31,32)/t17-,20+/m1/s1.
What are the key properties of methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate?
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate has a molecular weight of 503.57 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate is sourced from PubChem (CID 118310303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).