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

C21H18ClF3N4O2 — CID 2809986

IUPAC4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H18ClF3N4O2/c22-14-1-6-17-18(13-14)26-8-7-19(17)28-9-11-29(12-10-28)20(30)27-15-2-4-16(5-3-15)31-21(23,24)25/h1-8,13H,9-12H2,(H,27,30)
InChIKeySYAZJXWQNLRWFJ-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.14
Rot. Bonds3

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

4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 2809986) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID2809986
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H18ClF3N4O2/c22-14-1-6-17-18(13-14)26-8-7-19(17)28-9-11-29(12-10-28)20(30)27-15-2-4-16(5-3-15)31-21(23,24)25/h1-8,13H,9-12H2,(H,27,30)
InChIKeySYAZJXWQNLRWFJ-UHFFFAOYSA-N
XLogP5.14
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 2809986) is 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is SYAZJXWQNLRWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c22-14-1-6-17-18(13-14)26-8-7-19(17)28-9-11-29(12-10-28)20(30)27-15-2-4-16(5-3-15)31-21(23,24)25/h1-8,13H,9-12H2,(H,27,30).
What are the key properties of 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 2809986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).