3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide

C26H31F3N4O2 — CID 118310393

IUPAC3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(N)=O)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H31F3N4O2/c1-16-12-19(15-25(2,3)14-16)33-22-10-4-17(5-11-23(30)34)13-21(22)32-24(33)31-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H2,30,34)(H,31,32)/t16-,19+/m0/s1
InChIKeyWVTHRRRNMTVKDK-QFBILLFUSA-N
MW488.55 g/mol
LogP6.48
Rot. Bonds7

About 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide

3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide (PubChem CID 118310393) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
PubChem CID118310393
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(N)=O)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H31F3N4O2/c1-16-12-19(15-25(2,3)14-16)33-22-10-4-17(5-11-23(30)34)13-21(22)32-24(33)31-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H2,30,34)(H,31,32)/t16-,19+/m0/s1
InChIKeyWVTHRRRNMTVKDK-QFBILLFUSA-N
XLogP6.48
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide?
The IUPAC name of 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide (CID 118310393) is 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide.
What is the SMILES notation for 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide?
The canonical SMILES for 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(N)=O)ccc32)CC(C)(C)C1.
What is the InChIKey of 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide?
The InChIKey is WVTHRRRNMTVKDK-QFBILLFUSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-16-12-19(15-25(2,3)14-16)33-22-10-4-17(5-11-23(30)34)13-21(22)32-24(33)31-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H2,30,34)(H,31,32)/t16-,19+/m0/s1.
What are the key properties of 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide?
3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide has a molecular weight of 488.55 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide is sourced from PubChem (CID 118310393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).