N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide

C25H25Cl2FN2O — CID 24738252

IUPACN-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)c2cccnc2F)cc1
InChIInChI=1S/C25H25Cl2FN2O/c1-25(2,3)19-9-6-18(7-10-19)16-30(24(31)20-5-4-13-29-23(20)28)14-12-17-8-11-21(26)22(27)15-17/h4-11,13,15H,12,14,16H2,1-3H3
InChIKeyWBCROFBFAPKMMK-UHFFFAOYSA-N
MW459.39 g/mol
LogP6.71
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide (PubChem CID 24738252) has the molecular formula C25H25Cl2FN2O and a molecular weight of 459.39 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide
PubChem CID24738252
Molecular FormulaC25H25Cl2FN2O
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)c2cccnc2F)cc1
InChIInChI=1S/C25H25Cl2FN2O/c1-25(2,3)19-9-6-18(7-10-19)16-30(24(31)20-5-4-13-29-23(20)28)14-12-17-8-11-21(26)22(27)15-17/h4-11,13,15H,12,14,16H2,1-3H3
InChIKeyWBCROFBFAPKMMK-UHFFFAOYSA-N
XLogP6.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide (CID 24738252) is N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)c2cccnc2F)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide?
The InChIKey is WBCROFBFAPKMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O/c1-25(2,3)19-9-6-18(7-10-19)16-30(24(31)20-5-4-13-29-23(20)28)14-12-17-8-11-21(26)22(27)15-17/h4-11,13,15H,12,14,16H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide?
N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 24738252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).