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

C13H16Cl2F3N3O — CID 165430440

IUPAC(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@@H]1CN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCN1.Cl
InChIInChI=1S/C13H15ClF3N3O.ClH/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);1H/t8-;/m1./s1
InChIKeyXNYQOXNORRXDCH-DDWIOCJRSA-N
MW358.19 g/mol
LogP3.61
Rot. Bonds1

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

(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 165430440) has the molecular formula C13H16Cl2F3N3O and a molecular weight of 358.19 g/mol. Its IUPAC name is (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
PubChem CID165430440
Molecular FormulaC13H16Cl2F3N3O
Molecular Weight358.19 g/mol
Exact Mass357.06
IUPAC Name(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@@H]1CN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCN1.Cl
InChIInChI=1S/C13H15ClF3N3O.ClH/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);1H/t8-;/m1./s1
InChIKeyXNYQOXNORRXDCH-DDWIOCJRSA-N
XLogP3.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride (CID 165430440) is (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride is C[C@@H]1CN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CCN1.Cl.
What is the InChIKey of (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is XNYQOXNORRXDCH-DDWIOCJRSA-N. The full InChI is InChI=1S/C13H15ClF3N3O.ClH/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);1H/t8-;/m1./s1.
What are the key properties of (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride?
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 358.19 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 165430440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).