4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C24H24ClF3N4O2 — CID 59632342

IUPAC4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)NCCCN2CCCC2=O)cc1)C(F)(F)F
InChIInChI=1S/C24H24ClF3N4O2/c25-18-5-1-2-6-19(18)31-20(15-21(29)24(26,27)28)16-8-10-17(11-9-16)23(34)30-12-4-14-32-13-3-7-22(32)33/h1-2,5-6,8-11,15H,3-4,7,12-14,29H2,(H,30,34)/b21-15-,31-20+
InChIKeyHCQJMXIWPVROPN-BPXXKCJHSA-N
MW492.93 g/mol
LogP4.61
Rot. Bonds8

About 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 59632342) has the molecular formula C24H24ClF3N4O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID59632342
Molecular FormulaC24H24ClF3N4O2
Molecular Weight492.93 g/mol
Exact Mass492.15
IUPAC Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)NCCCN2CCCC2=O)cc1)C(F)(F)F
InChIInChI=1S/C24H24ClF3N4O2/c25-18-5-1-2-6-19(18)31-20(15-21(29)24(26,27)28)16-8-10-17(11-9-16)23(34)30-12-4-14-32-13-3-7-22(32)33/h1-2,5-6,8-11,15H,3-4,7,12-14,29H2,(H,30,34)/b21-15-,31-20+
InChIKeyHCQJMXIWPVROPN-BPXXKCJHSA-N
XLogP4.61
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(3-chlorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 59631705
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide
CID 59631731
2-[4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]piperazin-1-yl]acetic acid
CID 59631743
N-[(3S)-1-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 59631774
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide
CID 59631785
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 59631793
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide
CID 59631810
N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
CID 59631829
tert-butyl 4-[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-1,4-diazepane-1-carboxylate
CID 59631836
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59631846
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 59631881
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-propylpyrrolidin-1-yl)methanone
CID 59631921

Frequently Asked Questions

What is the IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 59632342) is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)NCCCN2CCCC2=O)cc1)C(F)(F)F.
What is the InChIKey of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is HCQJMXIWPVROPN-BPXXKCJHSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2/c25-18-5-1-2-6-19(18)31-20(15-21(29)24(26,27)28)16-8-10-17(11-9-16)23(34)30-12-4-14-32-13-3-7-22(32)33/h1-2,5-6,8-11,15H,3-4,7,12-14,29H2,(H,30,34)/b21-15-,31-20+.
What are the key properties of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 492.93 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 59632342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).