(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide

C15H19F3N2O2 — CID 97444411

IUPAC(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCCC[C@H]1CO
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)11-5-7-12(8-6-11)19-14(22)20-9-3-1-2-4-13(20)10-21/h5-8,13,21H,1-4,9-10H2,(H,19,22)/t13-/m0/s1
InChIKeyHUELMJOMLDIQQF-ZDUSSCGKSA-N
MW316.32 g/mol
LogP3.47
Rot. Bonds2

About (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide

(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide (PubChem CID 97444411) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
PubChem CID97444411
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCCC[C@H]1CO
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)11-5-7-12(8-6-11)19-14(22)20-9-3-1-2-4-13(20)10-21/h5-8,13,21H,1-4,9-10H2,(H,19,22)/t13-/m0/s1
InChIKeyHUELMJOMLDIQQF-ZDUSSCGKSA-N
XLogP3.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
(2S)-2-(hydroxymethyl)-N-[4-(2-methylphenyl)phenyl]piperidine-1-carboxamide
CID 125168729
1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 150068062
2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide
CID 116640093
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
CID 115340776
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 136580694
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The IUPAC name of (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide (CID 97444411) is (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCCC[C@H]1CO.
What is the InChIKey of (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The InChIKey is HUELMJOMLDIQQF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c16-15(17,18)11-5-7-12(8-6-11)19-14(22)20-9-3-1-2-4-13(20)10-21/h5-8,13,21H,1-4,9-10H2,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide?
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide has a molecular weight of 316.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 97444411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).