N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine

C20H27ClF4N6O3 — CID 155717851

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine
SMILESCC1C(C(=O)Nc2ccc(F)c(Cl)c2)CCN1C(=O)C=O.CNC(CC(F)(F)F)/C(N)=C/NN
InChIInChI=1S/C14H14ClFN2O3.C6H13F3N4/c1-8-10(4-5-18(8)13(20)7-19)14(21)17-9-2-3-12(16)11(15)6-9;1-12-5(2-6(7,8)9)4(10)3-13-11/h2-3,6-8,10H,4-5H2,1H3,(H,17,21);3,5,12-13H,2,10-11H2,1H3/b;4-3-
InChIKeyHVJKTARCPKUITH-QGAMPUOQSA-N
MW510.92 g/mol
LogP1.64
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine

N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine (PubChem CID 155717851) has the molecular formula C20H27ClF4N6O3 and a molecular weight of 510.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine
PubChem CID155717851
Molecular FormulaC20H27ClF4N6O3
Molecular Weight510.92 g/mol
Exact Mass510.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine
SMILESCC1C(C(=O)Nc2ccc(F)c(Cl)c2)CCN1C(=O)C=O.CNC(CC(F)(F)F)/C(N)=C/NN
InChIInChI=1S/C14H14ClFN2O3.C6H13F3N4/c1-8-10(4-5-18(8)13(20)7-19)14(21)17-9-2-3-12(16)11(15)6-9;1-12-5(2-6(7,8)9)4(10)3-13-11/h2-3,6-8,10H,4-5H2,1H3,(H,17,21);3,5,12-13H,2,10-11H2,1H3/b;4-3-
InChIKeyHVJKTARCPKUITH-QGAMPUOQSA-N
XLogP1.64
TPSA142.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.92
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[(Z)-3-amino-1,1,1-trifluoro-4-hydrazinylbut-3-en-2-yl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155717879
(2S)-N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide
CID 155717809
(2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide
CID 122513391
(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
CID 163269630
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 155268776
(2S,3S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-[5-(4-methyl-2-oxo-1H-pyridin-3-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 163269666
1-(3-aminopropanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119325792
N-(3-chloro-4-fluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31789168
1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 119787390
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155277076
4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628313

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine (CID 155717851) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine is CC1C(C(=O)Nc2ccc(F)c(Cl)c2)CCN1C(=O)C=O.CNC(CC(F)(F)F)/C(N)=C/NN.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine?
The InChIKey is HVJKTARCPKUITH-QGAMPUOQSA-N. The full InChI is InChI=1S/C14H14ClFN2O3.C6H13F3N4/c1-8-10(4-5-18(8)13(20)7-19)14(21)17-9-2-3-12(16)11(15)6-9;1-12-5(2-6(7,8)9)4(10)3-13-11/h2-3,6-8,10H,4-5H2,1H3,(H,17,21);3,5,12-13H,2,10-11H2,1H3/b;4-3-.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine?
N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine has a molecular weight of 510.92 g/mol, XLogP of 1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxaldehydoylpyrrolidine-3-carboxamide;(Z)-5,5,5-trifluoro-1-hydrazinyl-3-N-methylpent-1-ene-2,3-diamine is sourced from PubChem (CID 155717851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).