N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide

C27H18Cl3FN4O2 — CID 136997040

IUPACN-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(Cl)c(-n2nc(-c3ccc(C#Cc4ccc(Cl)cc4Cl)cc3F)[nH]c2=O)c1)C1CC1
InChIInChI=1S/C27H18Cl3FN4O2/c28-19-8-7-17(22(30)13-19)4-1-15-2-9-20(23(31)11-15)25-33-27(37)35(34-25)24-12-16(3-10-21(24)29)14-32-26(36)18-5-6-18/h2-3,7-13,18H,5-6,14H2,(H,32,36)(H,33,34,37)
InChIKeyOACKHYXBOJBFEL-UHFFFAOYSA-N
MW555.82 g/mol
LogP5.75
Rot. Bonds5

About N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide

N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 136997040) has the molecular formula C27H18Cl3FN4O2 and a molecular weight of 555.82 g/mol. Its IUPAC name is N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID136997040
Molecular FormulaC27H18Cl3FN4O2
Molecular Weight555.82 g/mol
Exact Mass554.05
IUPAC NameN-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(Cl)c(-n2nc(-c3ccc(C#Cc4ccc(Cl)cc4Cl)cc3F)[nH]c2=O)c1)C1CC1
InChIInChI=1S/C27H18Cl3FN4O2/c28-19-8-7-17(22(30)13-19)4-1-15-2-9-20(23(31)11-15)25-33-27(37)35(34-25)24-12-16(3-10-21(24)29)14-32-26(36)18-5-6-18/h2-3,7-13,18H,5-6,14H2,(H,32,36)(H,33,34,37)
InChIKeyOACKHYXBOJBFEL-UHFFFAOYSA-N
XLogP5.75
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-5-[[[cyclopropyl(hydroxy)methyl]amino]methyl]phenyl]-5-[4-[2-(2,5-dichlorophenyl)ethynyl]-2-fluorophenyl]-4H-1,2,4-triazol-3-one
CID 137037065
N-[[4-chloro-3-[3-(2-fluoro-4-iodophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136612506
methyl 4-[3-[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]-5-oxo-4H-1,2,4-triazol-1-yl]-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 137069194
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006866
N-[(3,4-difluorophenyl)methyl]piperidine-4-carboxamide
CID 54967962
N-[(3,4-difluorophenyl)methyl]cyclopentanecarboxamide
CID 110781018
1-(5-chloro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187572
N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 74889868
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]cyclopropanecarboxamide
CID 68873168

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide (CID 136997040) is N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(Cl)c(-n2nc(-c3ccc(C#Cc4ccc(Cl)cc4Cl)cc3F)[nH]c2=O)c1)C1CC1.
What is the InChIKey of N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is OACKHYXBOJBFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3FN4O2/c28-19-8-7-17(22(30)13-19)4-1-15-2-9-20(23(31)11-15)25-33-27(37)35(34-25)24-12-16(3-10-21(24)29)14-32-26(36)18-5-6-18/h2-3,7-13,18H,5-6,14H2,(H,32,36)(H,33,34,37).
What are the key properties of N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide?
N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 555.82 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[3-[4-[2-(2,4-dichlorophenyl)ethynyl]-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 136997040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).