N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide

C13H15ClF3N3O — CID 165430437

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCN1
InChIInChI=1S/C13H15ClF3N3O/c1-8-7-20(5-4-18-8)12(21)19-11-6-9(13(15,16)17)2-3-10(11)14/h2-3,6,8,18H,4-5,7H2,1H3,(H,19,21)
InChIKeyZDSFQKHQFIYHKE-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.18
Rot. Bonds1

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide (PubChem CID 165430437) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
PubChem CID165430437
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCN1
InChIInChI=1S/C13H15ClF3N3O/c1-8-7-20(5-4-18-8)12(21)19-11-6-9(13(15,16)17)2-3-10(11)14/h2-3,6,8,18H,4-5,7H2,1H3,(H,19,21)
InChIKeyZDSFQKHQFIYHKE-UHFFFAOYSA-N
XLogP3.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 165430440
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide
CID 108988628
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 74227984
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
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108984030
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960805
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 1276717
3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69317695

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide (CID 165430437) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide is CC1CN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCN1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is ZDSFQKHQFIYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-8-7-20(5-4-18-8)12(21)19-11-6-9(13(15,16)17)2-3-10(11)14/h2-3,6,8,18H,4-5,7H2,1H3,(H,19,21).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 321.73 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 165430437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).