N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide

C22H23Cl2F3N2O3 — CID 142837007

IUPACN-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1CCCC1.O=CNCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16F3NO2.C8H7Cl2NO/c15-14(16,17)20-12-7-5-10(6-8-12)9-18-13(19)11-3-1-2-4-11;9-7-1-6(4-11-5-12)2-8(10)3-7/h5-8,11H,1-4,9H2,(H,18,19);1-3,5H,4H2,(H,11,12)
InChIKeyHXMOICUYADKKFL-UHFFFAOYSA-N
MW491.34 g/mol
LogP5.63
Rot. Bonds7

About N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide

N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide (PubChem CID 142837007) has the molecular formula C22H23Cl2F3N2O3 and a molecular weight of 491.34 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide
PubChem CID142837007
Molecular FormulaC22H23Cl2F3N2O3
Molecular Weight491.34 g/mol
Exact Mass490.10
IUPAC NameN-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1CCCC1.O=CNCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16F3NO2.C8H7Cl2NO/c15-14(16,17)20-12-7-5-10(6-8-12)9-18-13(19)11-3-1-2-4-11;9-7-1-6(4-11-5-12)2-8(10)3-7/h5-8,11H,1-4,9H2,(H,18,19);1-3,5H,4H2,(H,11,12)
InChIKeyHXMOICUYADKKFL-UHFFFAOYSA-N
XLogP5.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide (CID 142837007) is N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCCC1.O=CNCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide?
The InChIKey is HXMOICUYADKKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2.C8H7Cl2NO/c15-14(16,17)20-12-7-5-10(6-8-12)9-18-13(19)11-3-1-2-4-11;9-7-1-6(4-11-5-12)2-8(10)3-7/h5-8,11H,1-4,9H2,(H,18,19);1-3,5H,4H2,(H,11,12).
What are the key properties of N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide?
N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide has a molecular weight of 491.34 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 142837007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).