N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide

C16H17ClFN3O3 — CID 166413000

IUPACN'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
SMILESC=CC(=O)N1CCCC(C(=O)NNC(=O)c2c(F)cccc2Cl)C1
InChIInChI=1S/C16H17ClFN3O3/c1-2-13(22)21-8-4-5-10(9-21)15(23)19-20-16(24)14-11(17)6-3-7-12(14)18/h2-3,6-7,10H,1,4-5,8-9H2,(H,19,23)(H,20,24)
InChIKeyUPGADZZIBSGOIG-UHFFFAOYSA-N
MW353.78 g/mol
LogP1.66
Rot. Bonds3

About N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide

N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide (PubChem CID 166413000) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
PubChem CID166413000
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC NameN'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
SMILESC=CC(=O)N1CCCC(C(=O)NNC(=O)c2c(F)cccc2Cl)C1
InChIInChI=1S/C16H17ClFN3O3/c1-2-13(22)21-8-4-5-10(9-21)15(23)19-20-16(24)14-11(17)6-3-7-12(14)18/h2-3,6-7,10H,1,4-5,8-9H2,(H,19,23)(H,20,24)
InChIKeyUPGADZZIBSGOIG-UHFFFAOYSA-N
XLogP1.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412990
N-[1-(2-fluorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411319
N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166287454
N-[1-(4-chlorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413024
1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea
CID 166413039
N-[4-(3-fluorophenyl)-4-hydroxycyclohexyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166416109
(3R)-3-[[(2-chlorobenzoyl)amino]carbamoyl]piperidine-1-carboxamide
CID 8870376
N'-[2-(4-chlorophenyl)acetyl]-1-prop-2-enoylpyrrolidine-3-carbohydrazide
CID 166420916
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea
CID 166287450
N-(4-fluoro-3-methylsulfonylphenyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413075
N-[3-(morpholine-4-carbonyl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411399

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide?
The IUPAC name of N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide (CID 166413000) is N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide.
What is the SMILES notation for N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide?
The canonical SMILES for N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide is C=CC(=O)N1CCCC(C(=O)NNC(=O)c2c(F)cccc2Cl)C1.
What is the InChIKey of N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide?
The InChIKey is UPGADZZIBSGOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c1-2-13(22)21-8-4-5-10(9-21)15(23)19-20-16(24)14-11(17)6-3-7-12(14)18/h2-3,6-7,10H,1,4-5,8-9H2,(H,19,23)(H,20,24).
What are the key properties of N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide?
N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide has a molecular weight of 353.78 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide is sourced from PubChem (CID 166413000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).