2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide

C24H27F3N4O — CID 162596237

IUPAC2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide
SMILESCC1C[C@H](n2c(Nc3ccc(NC(=O)C(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1
InChIInChI=1S/C24H27F3N4O/c1-15-12-18(14-23(2,3)13-15)31-20-7-5-4-6-19(20)30-22(31)29-17-10-8-16(9-11-17)28-21(32)24(25,26)27/h4-11,15,18H,12-14H2,1-3H3,(H,28,32)(H,29,30)/t15?,18-/m0/s1
InChIKeyVTVFVSOLBWOLNJ-PKHIMPSTSA-N
MW444.50 g/mol
LogP6.67
Rot. Bonds4

About 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide

2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide (PubChem CID 162596237) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide
PubChem CID162596237
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide
SMILESCC1C[C@H](n2c(Nc3ccc(NC(=O)C(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1
InChIInChI=1S/C24H27F3N4O/c1-15-12-18(14-23(2,3)13-15)31-20-7-5-4-6-19(20)30-22(31)29-17-10-8-16(9-11-17)28-21(32)24(25,26)27/h4-11,15,18H,12-14H2,1-3H3,(H,28,32)(H,29,30)/t15?,18-/m0/s1
InChIKeyVTVFVSOLBWOLNJ-PKHIMPSTSA-N
XLogP6.67
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide (CID 162596237) is 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide is CC1C[C@H](n2c(Nc3ccc(NC(=O)C(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide?
The InChIKey is VTVFVSOLBWOLNJ-PKHIMPSTSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-15-12-18(14-23(2,3)13-15)31-20-7-5-4-6-19(20)30-22(31)29-17-10-8-16(9-11-17)28-21(32)24(25,26)27/h4-11,15,18H,12-14H2,1-3H3,(H,28,32)(H,29,30)/t15?,18-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide?
2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide has a molecular weight of 444.50 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[[1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 162596237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).