1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide

C18H15ClF3N3O2 — CID 108976751

IUPAC1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccccn1)C1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15ClF3N3O2/c19-14-5-4-11(9-13(14)18(20,21)22)25-16(27)17(6-7-17)15(26)24-10-12-3-1-2-8-23-12/h1-5,8-9H,6-7,10H2,(H,24,26)(H,25,27)
InChIKeySXZVGVOYMWVMOM-UHFFFAOYSA-N
MW397.78 g/mol
LogP3.79
Rot. Bonds5

About 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976751) has the molecular formula C18H15ClF3N3O2 and a molecular weight of 397.78 g/mol. Its IUPAC name is 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976751
Molecular FormulaC18H15ClF3N3O2
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC Name1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccccn1)C1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H15ClF3N3O2/c19-14-5-4-11(9-13(14)18(20,21)22)25-16(27)17(6-7-17)15(26)24-10-12-3-1-2-8-23-12/h1-5,8-9H,6-7,10H2,(H,24,26)(H,25,27)
InChIKeySXZVGVOYMWVMOM-UHFFFAOYSA-N
XLogP3.79
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(4-chlorophenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976694
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(pyridin-2-ylmethylamino)acetamide
CID 108999180
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylamino)propanamide
CID 109023445
1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(2-methoxyethyl)cyclopropane-1,1-dicarboxamide
CID 108972828
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-2-ylbutanamide
CID 141052646
1-N'-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970618
1-N'-(2-fluorophenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976690
1-N-benzyl-1-N'-(3,4-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108974881
1-N'-(5-methyl-1,2-oxazol-3-yl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976771
1-N'-(2,6-dimethylphenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976677
1-N'-(2,6-diethylphenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976686
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 27667849

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide (CID 108976751) is 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide is O=C(NCc1ccccn1)C1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is SXZVGVOYMWVMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2/c19-14-5-4-11(9-13(14)18(20,21)22)25-16(27)17(6-7-17)15(26)24-10-12-3-1-2-8-23-12/h1-5,8-9H,6-7,10H2,(H,24,26)(H,25,27).
What are the key properties of 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 397.78 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).