N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C16H21ClF3N3O — CID 113103935

IUPACN-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H21ClF3N3O/c1-2-3-6-21-15(24)23-9-7-22(8-10-23)14-5-4-12(17)11-13(14)16(18,19)20/h4-5,11H,2-3,6-10H2,1H3,(H,21,24)
InChIKeyANJBYKRQWHGSLP-UHFFFAOYSA-N
MW363.81 g/mol
LogP3.99
Rot. Bonds4

About N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 113103935) has the molecular formula C16H21ClF3N3O and a molecular weight of 363.81 g/mol. Its IUPAC name is N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID113103935
Molecular FormulaC16H21ClF3N3O
Molecular Weight363.81 g/mol
Exact Mass363.13
IUPAC NameN-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H21ClF3N3O/c1-2-3-6-21-15(24)23-9-7-22(8-10-23)14-5-4-12(17)11-13(14)16(18,19)20/h4-5,11H,2-3,6-10H2,1H3,(H,21,24)
InChIKeyANJBYKRQWHGSLP-UHFFFAOYSA-N
XLogP3.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 53.99
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-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189220
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
1-[4-chloro-2-(trifluoromethyl)phenyl]-4-ethylsulfonylpiperazine
CID 113080128
N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
CID 7211138
N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113103949
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 113103935) is N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ANJBYKRQWHGSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O/c1-2-3-6-21-15(24)23-9-7-22(8-10-23)14-5-4-12(17)11-13(14)16(18,19)20/h4-5,11H,2-3,6-10H2,1H3,(H,21,24).
What are the key properties of N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 363.81 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 113103935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).