N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide

C13H13ClF3N3O2 — CID 108988628

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide
SMILESO=CN1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C13H13ClF3N3O2/c14-10-2-1-9(13(15,16)17)7-11(10)18-12(22)20-5-3-19(8-21)4-6-20/h1-2,7-8H,3-6H2,(H,18,22)
InChIKeyFVMMHOQNXFWWLR-UHFFFAOYSA-N
MW335.71 g/mol
LogP2.66
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide (PubChem CID 108988628) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide
PubChem CID108988628
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide
SMILESO=CN1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C13H13ClF3N3O2/c14-10-2-1-9(13(15,16)17)7-11(10)18-12(22)20-5-3-19(8-21)4-6-20/h1-2,7-8H,3-6H2,(H,18,22)
InChIKeyFVMMHOQNXFWWLR-UHFFFAOYSA-N
XLogP2.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 165430437
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 165430440
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 74227984
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
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960805
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69323012
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555945
N-[2-chloro-5-(trifluoromethyl)phenyl]phenothiazine-10-carboxamide
CID 19916626
3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318732

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide (CID 108988628) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide is O=CN1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide?
The InChIKey is FVMMHOQNXFWWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c14-10-2-1-9(13(15,16)17)7-11(10)18-12(22)20-5-3-19(8-21)4-6-20/h1-2,7-8H,3-6H2,(H,18,22).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide has a molecular weight of 335.71 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide is sourced from PubChem (CID 108988628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).