2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone

C21H18ClFN2O — CID 110830511

IUPAC2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CN(Cc2cccc(Cl)c2)c2ccccn2)cc1F
InChIInChI=1S/C21H18ClFN2O/c1-15-8-9-17(12-19(15)23)20(26)14-25(21-7-2-3-10-24-21)13-16-5-4-6-18(22)11-16/h2-12H,13-14H2,1H3
InChIKeyMPTOUEGYDBPKTC-UHFFFAOYSA-N
MW368.84 g/mol
LogP5.07
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone

2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 110830511) has the molecular formula C21H18ClFN2O and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID110830511
Molecular FormulaC21H18ClFN2O
Molecular Weight368.84 g/mol
Exact Mass368.11
IUPAC Name2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CN(Cc2cccc(Cl)c2)c2ccccn2)cc1F
InChIInChI=1S/C21H18ClFN2O/c1-15-8-9-17(12-19(15)23)20(26)14-25(21-7-2-3-10-24-21)13-16-5-4-6-18(22)11-16/h2-12H,13-14H2,1H3
InChIKeyMPTOUEGYDBPKTC-UHFFFAOYSA-N
XLogP5.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.84
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone
CID 110830112
2-[benzyl(pyridin-2-yl)amino]-1-(3,4-dichlorophenyl)ethanone
CID 4625405
2-[benzyl(pyridin-2-yl)amino]-1-(2,4-dichlorophenyl)ethanone
CID 118985422
1-(3-chlorophenyl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 62052783
methyl 6-[(3-chlorophenyl)methyl-pyridin-2-ylcarbamoyl]pyridine-3-carboxylate
CID 175092526
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
2-(2,5-dichlorophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 65317110
1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907
1-(4-chlorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 60650420
2-[benzyl(methyl)amino]-1-(4-fluoro-3-methylphenyl)ethanone
CID 71497148
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-(3-chloro-2-fluorophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 102857168

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone (CID 110830511) is 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone is Cc1ccc(C(=O)CN(Cc2cccc(Cl)c2)c2ccccn2)cc1F.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is MPTOUEGYDBPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O/c1-15-8-9-17(12-19(15)23)20(26)14-25(21-7-2-3-10-24-21)13-16-5-4-6-18(22)11-16/h2-12H,13-14H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone?
2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 368.84 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 110830511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).