(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C14H17ClF3N3O — CID 165430451

IUPAC(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESNC[C@@H]1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C14H17ClF3N3O/c15-11-4-3-10(14(16,17)18)6-12(11)20-13(22)21-5-1-2-9(7-19)8-21/h3-4,6,9H,1-2,5,7-8,19H2,(H,20,22)/t9-/m0/s1
InChIKeyIBBQOQBSYAFUBW-VIFPVBQESA-N
MW335.76 g/mol
LogP3.56
Rot. Bonds2

About (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 165430451) has the molecular formula C14H17ClF3N3O and a molecular weight of 335.76 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID165430451
Molecular FormulaC14H17ClF3N3O
Molecular Weight335.76 g/mol
Exact Mass335.10
IUPAC Name(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESNC[C@@H]1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C14H17ClF3N3O/c15-11-4-3-10(14(16,17)18)6-12(11)20-13(22)21-5-1-2-9(7-19)8-21/h3-4,6,9H,1-2,5,7-8,19H2,(H,20,22)/t9-/m0/s1
InChIKeyIBBQOQBSYAFUBW-VIFPVBQESA-N
XLogP3.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
CID 91795185
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 165430437
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 165430440
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108984030
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide
CID 108988628
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide
CID 166602037
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722
N-[2-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 171677286
2-(3-acetamidopiperidin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 171691231
2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 109140738
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115736878
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447130

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 165430451) is (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide is NC[C@@H]1CCCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is IBBQOQBSYAFUBW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClF3N3O/c15-11-4-3-10(14(16,17)18)6-12(11)20-13(22)21-5-1-2-9(7-19)8-21/h3-4,6,9H,1-2,5,7-8,19H2,(H,20,22)/t9-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 335.76 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 165430451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).