(1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol

C19H23F3N2OS — CID 94866467

IUPAC(1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO[C@@H](CN1CCCN(Cc2cccs2)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2OS/c20-19(21,22)17-7-2-1-6-16(17)18(25)14-24-9-4-8-23(10-11-24)13-15-5-3-12-26-15/h1-3,5-7,12,18,25H,4,8-11,13-14H2/t18-/m0/s1
InChIKeyGVEHOPFGXGFTAI-SFHVURJKSA-N
MW384.47 g/mol
LogP4.01
Rot. Bonds5

About (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol

(1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 94866467) has the molecular formula C19H23F3N2OS and a molecular weight of 384.47 g/mol. Its IUPAC name is (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
PubChem CID94866467
Molecular FormulaC19H23F3N2OS
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC Name(1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO[C@@H](CN1CCCN(Cc2cccs2)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2OS/c20-19(21,22)17-7-2-1-6-16(17)18(25)14-24-9-4-8-23(10-11-24)13-15-5-3-12-26-15/h1-3,5-7,12,18,25H,4,8-11,13-14H2/t18-/m0/s1
InChIKeyGVEHOPFGXGFTAI-SFHVURJKSA-N
XLogP4.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol with MolForge

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Related Compounds

(1R)-2-(4-phenylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 52532585
1-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30990917
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
3-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 117243860
N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide
CID 16896225
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-2-ol
CID 94489097
2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 55989486
2-pyrrolidin-1-yl-1-thiophen-2-ylethanol
CID 55212055
1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 110891512
2-(aziridin-1-yl)-1-(2-fluorophenyl)ethanol
CID 82125307
(1S)-1-(2-fluorophenyl)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanol
CID 34179618
1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-N-propylpiperidine-4-carboxamide
CID 52538350

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol (CID 94866467) is (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol is O[C@@H](CN1CCCN(Cc2cccs2)CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The InChIKey is GVEHOPFGXGFTAI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23F3N2OS/c20-19(21,22)17-7-2-1-6-16(17)18(25)14-24-9-4-8-23(10-11-24)13-15-5-3-12-26-15/h1-3,5-7,12,18,25H,4,8-11,13-14H2/t18-/m0/s1.
What are the key properties of (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol?
(1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 384.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-1-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 94866467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).