1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide

C28H26Cl3FN4O2 — CID 21173316

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
SMILESC/C(=N/NC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C28H26Cl3FN4O2/c1-17(18-3-7-23(8-4-18)33-28(38)24-9-5-21(29)14-26(24)31)34-35-27(37)19-10-12-36(13-11-19)16-20-2-6-22(32)15-25(20)30/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,38)(H,35,37)/b34-17-
InChIKeyKTPPKSRTDORMKJ-DLCNMLRHSA-N
MW575.90 g/mol
LogP6.79
Rot. Bonds7

About 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide

1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide (PubChem CID 21173316) has the molecular formula C28H26Cl3FN4O2 and a molecular weight of 575.90 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
PubChem CID21173316
Molecular FormulaC28H26Cl3FN4O2
Molecular Weight575.90 g/mol
Exact Mass574.11
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
SMILESC/C(=N/NC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C28H26Cl3FN4O2/c1-17(18-3-7-23(8-4-18)33-28(38)24-9-5-21(29)14-26(24)31)34-35-27(37)19-10-12-36(13-11-19)16-20-2-6-22(32)15-25(20)30/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,38)(H,35,37)/b34-17-
InChIKeyKTPPKSRTDORMKJ-DLCNMLRHSA-N
XLogP6.79
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.90
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide
CID 5183602
1-[(2-chloro-4-fluorophenyl)methyl]-N-(1-naphthalen-2-ylethylideneamino)piperidine-4-carboxamide
CID 5183601
N-(4-acetamidophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43924255
N-(3-chloro-4-fluorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43923094
1-[(2-chlorophenyl)methyl]-N-(1-naphthalen-2-ylethylideneamino)piperidine-4-carboxamide
CID 5179015
N,N'-bis[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]butanediamide
CID 3404914
3,4-dichloro-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6177494
4-chloro-N-[4-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 5432243
2,4-dichloro-N-[4-[(Z)-N-[(3-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266458
1-[(2,4-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43919697
2-chloro-4-fluoro-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 43110853
2,4-dichloro-N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]benzamide
CID 4159256

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide (CID 21173316) is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide is C/C(=N/NC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide?
The InChIKey is KTPPKSRTDORMKJ-DLCNMLRHSA-N. The full InChI is InChI=1S/C28H26Cl3FN4O2/c1-17(18-3-7-23(8-4-18)33-28(38)24-9-5-21(29)14-26(24)31)34-35-27(37)19-10-12-36(13-11-19)16-20-2-6-22(32)15-25(20)30/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,38)(H,35,37)/b34-17-.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide?
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide has a molecular weight of 575.90 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 21173316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).