4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide

C18H18ClF3N4O — CID 113108765

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccncc1)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-15-2-1-14(18(20,21)22)11-16(15)25-7-9-26(10-8-25)17(27)24-12-13-3-5-23-6-4-13/h1-6,11H,7-10,12H2,(H,24,27)
InChIKeyGCLCTTDIDWLIKN-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.79
Rot. Bonds3

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide

4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108765) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
PubChem CID113108765
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccncc1)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-15-2-1-14(18(20,21)22)11-16(15)25-7-9-26(10-8-25)17(27)24-12-13-3-5-23-6-4-13/h1-6,11H,7-10,12H2,(H,24,27)
InChIKeyGCLCTTDIDWLIKN-UHFFFAOYSA-N
XLogP3.79
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108791
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103718
N-(pyridin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113108755
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693
N-benzyl-4-(2,5-dichlorophenyl)piperazine-1-carboxamide
CID 113106629
4-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108721
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454993
4-acetyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706314
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide
CID 108947865

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide (CID 113108765) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide is O=C(NCc1ccncc1)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The InChIKey is GCLCTTDIDWLIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-15-2-1-14(18(20,21)22)11-16(15)25-7-9-26(10-8-25)17(27)24-12-13-3-5-23-6-4-13/h1-6,11H,7-10,12H2,(H,24,27).
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide has a molecular weight of 398.82 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).