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

C19H24F3N4O+ — CID 7211138

IUPACN-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1
InChIInChI=1S/C19H23F3N4O/c1-2-3-8-23-18(27)26-11-9-25(10-12-26)16-13-17(19(20,21)22)24-15-7-5-4-6-14(15)16/h4-7,13H,2-3,8-12H2,1H3,(H,23,27)/p+1
InChIKeyZCLIGLFBUSIRKL-UHFFFAOYSA-O
MW381.42 g/mol
LogP3.30
Rot. Bonds4

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

N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide (PubChem CID 7211138) has the molecular formula C19H24F3N4O+ and a molecular weight of 381.42 g/mol. Its IUPAC name is N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
PubChem CID7211138
Molecular FormulaC19H24F3N4O+
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC NameN-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1
InChIInChI=1S/C19H23F3N4O/c1-2-3-8-23-18(27)26-11-9-25(10-12-26)16-13-17(19(20,21)22)24-15-7-5-4-6-14(15)16/h4-7,13H,2-3,8-12H2,1H3,(H,23,27)/p+1
InChIKeyZCLIGLFBUSIRKL-UHFFFAOYSA-O
XLogP3.30
TPSA49.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
CID 7211127
2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethoxy]acetate
CID 7189253
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103935
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189220
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080
N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113103949
N-butylaziridine-1-carboxamide
CID 55206947
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide (CID 7211138) is N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2cc(C(F)(F)F)[nH+]c3ccccc23)CC1.
What is the InChIKey of N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide?
The InChIKey is ZCLIGLFBUSIRKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23F3N4O/c1-2-3-8-23-18(27)26-11-9-25(10-12-26)16-13-17(19(20,21)22)24-15-7-5-4-6-14(15)16/h4-7,13H,2-3,8-12H2,1H3,(H,23,27)/p+1.
What are the key properties of N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide?
N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 7211138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).