2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile

C21H22F3N3O — CID 94389599

IUPAC2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C[C@H](O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)18-8-6-16(7-9-18)20(28)15-26-10-3-11-27(13-12-26)19-5-2-1-4-17(19)14-25/h1-2,4-9,20,28H,3,10-13,15H2/t20-/m0/s1
InChIKeyJUDPOPMIOZLRGO-FQEVSTJZSA-N
MW389.42 g/mol
LogP3.82
Rot. Bonds4

About 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 94389599) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID94389599
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C[C@H](O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)18-8-6-16(7-9-18)20(28)15-26-10-3-11-27(13-12-26)19-5-2-1-4-17(19)14-25/h1-2,4-9,20,28H,3,10-13,15H2/t20-/m0/s1
InChIKeyJUDPOPMIOZLRGO-FQEVSTJZSA-N
XLogP3.82
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
2-piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 4311567
(1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol
CID 35462610
1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 110891512
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile
CID 124732947
(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 34192750
(1R)-1-(4-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189249
(1S)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 70247468
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 60511172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile (CID 94389599) is 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(C[C@H](O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is JUDPOPMIOZLRGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22F3N3O/c22-21(23,24)18-8-6-16(7-9-18)20(28)15-26-10-3-11-27(13-12-26)19-5-2-1-4-17(19)14-25/h1-2,4-9,20,28H,3,10-13,15H2/t20-/m0/s1.
What are the key properties of 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 389.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 94389599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).