N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide

C25H24ClFN4O3 — CID 142382198

IUPACN-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)C3(c4ccc(F)cc4Cl)CC3)cc2/C(N)=N/N)cc1OC
InChIInChI=1S/C25H24ClFN4O3/c1-33-21-8-3-14(11-22(21)34-2)17-6-5-16(13-18(17)23(28)31-29)30-24(32)25(9-10-25)19-7-4-15(27)12-20(19)26/h3-8,11-13H,9-10,29H2,1-2H3,(H2,28,31)(H,30,32)
InChIKeyNCMGPNVXSDAJNE-UHFFFAOYSA-N
MW482.94 g/mol
LogP4.41
Rot. Bonds7

About N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide

N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 142382198) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID142382198
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC NameN-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)C3(c4ccc(F)cc4Cl)CC3)cc2/C(N)=N/N)cc1OC
InChIInChI=1S/C25H24ClFN4O3/c1-33-21-8-3-14(11-22(21)34-2)17-6-5-16(13-18(17)23(28)31-29)30-24(32)25(9-10-25)19-7-4-15(27)12-20(19)26/h3-8,11-13H,9-10,29H2,1-2H3,(H2,28,31)(H,30,32)
InChIKeyNCMGPNVXSDAJNE-UHFFFAOYSA-N
XLogP4.41
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide (CID 142382198) is N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide is COc1ccc(-c2ccc(NC(=O)C3(c4ccc(F)cc4Cl)CC3)cc2/C(N)=N/N)cc1OC.
What is the InChIKey of N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is NCMGPNVXSDAJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-33-21-8-3-14(11-22(21)34-2)17-6-5-16(13-18(17)23(28)31-29)30-24(32)25(9-10-25)19-7-4-15(27)12-20(19)26/h3-8,11-13H,9-10,29H2,1-2H3,(H2,28,31)(H,30,32).
What are the key properties of N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?
N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 482.94 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-C-aminocarbonohydrazonoyl]-4-(3,4-dimethoxyphenyl)phenyl]-1-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142382198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).