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

C21H19ClF3N4O+ — CID 40776448

IUPAC4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cc[nH+]c3cc(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)/p+1
InChIKeyCRHOSTMLBFPCJJ-UHFFFAOYSA-O
MW435.86 g/mol
LogP4.68
Rot. Bonds2

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

4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 40776448) has the molecular formula C21H19ClF3N4O+ and a molecular weight of 435.86 g/mol. Its IUPAC name is 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID40776448
Molecular FormulaC21H19ClF3N4O+
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cc[nH+]c3cc(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)/p+1
InChIKeyCRHOSTMLBFPCJJ-UHFFFAOYSA-O
XLogP4.68
TPSA49.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189217
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189220
4-(3-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91319838
N-(4-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 2795947
4-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111996
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
4-(7-chloroquinolin-4-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 21101797
4-(5-chloro-2-methoxyphenyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 113112777
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493
N-(4-chlorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide
CID 53052187
N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
CID 7211127
N-(4-phenoxyphenyl)-4-[7-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxamide
CID 11283270

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 40776448) is 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is CRHOSTMLBFPCJJ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 435.86 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 40776448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).