N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide

C17H18ClFN2O — CID 141112044

IUPACN-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2cc(F)cnc2Cl)cc1
InChIInChI=1S/C17H18ClFN2O/c1-17(2,3)12-6-4-11(5-7-12)9-21-16(22)14-8-13(19)10-20-15(14)18/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeySNGDHFCZEVJDQP-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.10
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide

N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide (PubChem CID 141112044) has the molecular formula C17H18ClFN2O and a molecular weight of 320.80 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide
PubChem CID141112044
Molecular FormulaC17H18ClFN2O
Molecular Weight320.80 g/mol
Exact Mass320.11
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2cc(F)cnc2Cl)cc1
InChIInChI=1S/C17H18ClFN2O/c1-17(2,3)12-6-4-11(5-7-12)9-21-16(22)14-8-13(19)10-20-15(14)18/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeySNGDHFCZEVJDQP-UHFFFAOYSA-N
XLogP4.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-2-chloro-5-fluoropyridine-3-carboxamide
CID 87757101
2-chloro-5-fluoro-N-methylpyridine-3-carboxamide
CID 103893144
2-chloro-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 86669516
2-chloro-5-fluoro-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 103891420
2-chloro-N-(4-ethylphenyl)-5-fluoropyridine-3-carboxamide
CID 103891458
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoropyridine-3-carboxamide
CID 103940270
2-chloro-5-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 103893192
2-chloro-5-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 103891873
2-chloro-5-fluoro-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87757105
2-chloro-N-(3,3-dimethylbutan-2-yl)-5-fluoropyridine-3-carboxamide
CID 103892511
2-chloro-5-fluoro-N-propan-2-ylpyridine-3-carboxamide
CID 103891263
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide (CID 141112044) is N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2cc(F)cnc2Cl)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide?
The InChIKey is SNGDHFCZEVJDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O/c1-17(2,3)12-6-4-11(5-7-12)9-21-16(22)14-8-13(19)10-20-15(14)18/h4-8,10H,9H2,1-3H3,(H,21,22).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide?
N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide has a molecular weight of 320.80 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-chloro-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 141112044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).