N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide

C19H17Cl3F3N3O — CID 17087722

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H17Cl3F3N3O/c20-14-3-1-12(9-16(14)22)11-27-5-7-28(8-6-27)18(29)26-17-10-13(19(23,24)25)2-4-15(17)21/h1-4,9-10H,5-8,11H2,(H,26,29)
InChIKeyKQXSVGATHLRKCV-UHFFFAOYSA-N
MW466.72 g/mol
LogP6.02
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 17087722) has the molecular formula C19H17Cl3F3N3O and a molecular weight of 466.72 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
PubChem CID17087722
Molecular FormulaC19H17Cl3F3N3O
Molecular Weight466.72 g/mol
Exact Mass465.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H17Cl3F3N3O/c20-14-3-1-12(9-16(14)22)11-27-5-7-28(8-6-27)18(29)26-17-10-13(19(23,24)25)2-4-15(17)21/h1-4,9-10H,5-8,11H2,(H,26,29)
InChIKeyKQXSVGATHLRKCV-UHFFFAOYSA-N
XLogP6.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22194773
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 2957495
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-formylpiperazine-1-carboxamide
CID 108988628
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555945
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
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
methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17349243
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 74227984
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
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]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43924057

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide (CID 17087722) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is KQXSVGATHLRKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3F3N3O/c20-14-3-1-12(9-16(14)22)11-27-5-7-28(8-6-27)18(29)26-17-10-13(19(23,24)25)2-4-15(17)21/h1-4,9-10H,5-8,11H2,(H,26,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 466.72 g/mol, XLogP of 6.02, 3 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-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 17087722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).