N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide

C21H20F3N4O+ — CID 7211127

IUPACN-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)19-14-18(16-8-4-5-9-17(16)26-19)27-10-12-28(13-11-27)20(29)25-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,29)/p+1
InChIKeyNEKVFAVYCXJFHU-UHFFFAOYSA-O
MW401.41 g/mol
LogP4.03
Rot. Bonds2

About N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide

N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide (PubChem CID 7211127) has the molecular formula C21H20F3N4O+ and a molecular weight of 401.41 g/mol. Its IUPAC name is N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
PubChem CID7211127
Molecular FormulaC21H20F3N4O+
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC NameN-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)19-14-18(16-8-4-5-9-17(16)26-19)27-10-12-28(13-11-27)20(29)25-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,29)/p+1
InChIKeyNEKVFAVYCXJFHU-UHFFFAOYSA-O
XLogP4.03
TPSA49.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
CID 7211138
2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate
CID 7189253
4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-N-phenylpiperazine-1-carboxamide
CID 3044286
4-(2-bromophenyl)-N-phenylpiperazine-1-carboxamide
CID 113079371
4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 40776448
4-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111996
N-(3-acetylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114078
N-phenyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 2951839
N-phenyl-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113077661
N-(4-phenoxyphenyl)-4-[7-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxamide
CID 11283270
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
4-(2-hydroxyphenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 86988121

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide (CID 7211127) is N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1.
What is the InChIKey of N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide?
The InChIKey is NEKVFAVYCXJFHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)19-14-18(16-8-4-5-9-17(16)26-19)27-10-12-28(13-11-27)20(29)25-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,29)/p+1.
What are the key properties of N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide?
N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 7211127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).