N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide

C14H16ClF3N4O2 — CID 166411324

IUPACN-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2nn(CC(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H16ClF3N4O2/c1-2-11(23)21-5-3-4-9(6-21)13(24)19-12-10(15)7-22(20-12)8-14(16,17)18/h2,7,9H,1,3-6,8H2,(H,19,20,24)
InChIKeyACLUDTDWZUZHCR-UHFFFAOYSA-N
MW364.76 g/mol
LogP2.46
Rot. Bonds4

About N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166411324) has the molecular formula C14H16ClF3N4O2 and a molecular weight of 364.76 g/mol. Its IUPAC name is N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166411324
Molecular FormulaC14H16ClF3N4O2
Molecular Weight364.76 g/mol
Exact Mass364.09
IUPAC NameN-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2nn(CC(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H16ClF3N4O2/c1-2-11(23)21-5-3-4-9(6-21)13(24)19-12-10(15)7-22(20-12)8-14(16,17)18/h2,7,9H,1,3-6,8H2,(H,19,20,24)
InChIKeyACLUDTDWZUZHCR-UHFFFAOYSA-N
XLogP2.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
CID 166413000
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
N-[1-(4-chlorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413024
(3R)-N-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166428266
N-(4-fluoro-3-methylsulfonylphenyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413075
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167971343
(3R)-N-[2-[5-(difluoromethyl)-1,2-oxazol-3-yl]propan-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166428273
(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889920
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411311
1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412990
1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea
CID 166413039

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 166411324) is N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)Nc2nn(CC(F)(F)F)cc2Cl)C1.
What is the InChIKey of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is ACLUDTDWZUZHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O2/c1-2-11(23)21-5-3-4-9(6-21)13(24)19-12-10(15)7-22(20-12)8-14(16,17)18/h2,7,9H,1,3-6,8H2,(H,19,20,24).
What are the key properties of N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 364.76 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166411324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).