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

C16H21F3N4O3 — CID 36911796

IUPACN-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21F3N4O3/c1-2-3-6-20-15(24)22-9-7-21(8-10-22)13-5-4-12(16(17,18)19)11-14(13)23(25)26/h4-5,11H,2-3,6-10H2,1H3,(H,20,24)
InChIKeyHIJNVTVOZLYHFL-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.25
Rot. Bonds5

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

N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 36911796) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID36911796
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC NameN-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21F3N4O3/c1-2-3-6-20-15(24)22-9-7-21(8-10-22)13-5-4-12(16(17,18)19)11-14(13)23(25)26/h4-5,11H,2-3,6-10H2,1H3,(H,20,24)
InChIKeyHIJNVTVOZLYHFL-UHFFFAOYSA-N
XLogP3.25
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019501
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538301
2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
CID 32745382
N-(6-methylheptan-2-yl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42954158
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 45352864
N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103935
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 55793813
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
N-(3-aminopropyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119406552

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 36911796) is N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is HIJNVTVOZLYHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-2-3-6-20-15(24)22-9-7-21(8-10-22)13-5-4-12(16(17,18)19)11-14(13)23(25)26/h4-5,11H,2-3,6-10H2,1H3,(H,20,24).
What are the key properties of N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 374.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 36911796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).