4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H18ClF3N4O — CID 2809985

IUPAC4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H18ClF3N4O/c22-15-3-6-17-18(13-15)26-8-7-19(17)28-9-11-29(12-10-28)20(30)27-16-4-1-14(2-5-16)21(23,24)25/h1-8,13H,9-12H2,(H,27,30)
InChIKeyCRHOSTMLBFPCJJ-UHFFFAOYSA-N
MW434.85 g/mol
LogP5.26
Rot. Bonds2

About 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 2809985) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID2809985
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H18ClF3N4O/c22-15-3-6-17-18(13-15)26-8-7-19(17)28-9-11-29(12-10-28)20(30)27-16-4-1-14(2-5-16)21(23,24)25/h1-8,13H,9-12H2,(H,27,30)
InChIKeyCRHOSTMLBFPCJJ-UHFFFAOYSA-N
XLogP5.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 2809985) is 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is CRHOSTMLBFPCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c22-15-3-6-17-18(13-15)26-8-7-19(17)28-9-11-29(12-10-28)20(30)27-16-4-1-14(2-5-16)21(23,24)25/h1-8,13H,9-12H2,(H,27,30).
What are the key properties of 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 434.85 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 2809985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).