[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone

C22H19F5N4O — CID 24735217

IUPAC[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone
SMILESO=C(c1cc2cnccc2nc1C(F)(F)F)N1CCCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H19F5N4O/c23-16-3-2-14(18(24)11-16)13-30-6-1-7-31(9-8-30)21(32)17-10-15-12-28-5-4-19(15)29-20(17)22(25,26)27/h2-5,10-12H,1,6-9,13H2
InChIKeyDGUIYBYYBFCSAR-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.27
Rot. Bonds3

About [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone

[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone (PubChem CID 24735217) has the molecular formula C22H19F5N4O and a molecular weight of 450.41 g/mol. Its IUPAC name is [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone
PubChem CID24735217
Molecular FormulaC22H19F5N4O
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC Name[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone
SMILESO=C(c1cc2cnccc2nc1C(F)(F)F)N1CCCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H19F5N4O/c23-16-3-2-14(18(24)11-16)13-30-6-1-7-31(9-8-30)21(32)17-10-15-12-28-5-4-19(15)29-20(17)22(25,26)27/h2-5,10-12H,1,6-9,13H2
InChIKeyDGUIYBYYBFCSAR-UHFFFAOYSA-N
XLogP4.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone?
The IUPAC name of [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone (CID 24735217) is [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone.
What is the SMILES notation for [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone?
The canonical SMILES for [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone is O=C(c1cc2cnccc2nc1C(F)(F)F)N1CCCN(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone?
The InChIKey is DGUIYBYYBFCSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O/c23-16-3-2-14(18(24)11-16)13-30-6-1-7-31(9-8-30)21(32)17-10-15-12-28-5-4-19(15)29-20(17)22(25,26)27/h2-5,10-12H,1,6-9,13H2.
What are the key properties of [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone?
[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone has a molecular weight of 450.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone is sourced from PubChem (CID 24735217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).