4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile

C25H25F2N3 — CID 143284394

IUPAC4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile
SMILESCC(F)(F)c1cccc(CN2CCCCCN2c2ccc(C#N)c3ccccc23)c1
InChIInChI=1S/C25H25F2N3/c1-25(26,27)21-9-7-8-19(16-21)18-29-14-5-2-6-15-30(29)24-13-12-20(17-28)22-10-3-4-11-23(22)24/h3-4,7-13,16H,2,5-6,14-15,18H2,1H3
InChIKeyXFOKTVIDRYOPSO-UHFFFAOYSA-N
MW405.49 g/mol
LogP6.23
Rot. Bonds4

About 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile

4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile (PubChem CID 143284394) has the molecular formula C25H25F2N3 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile
PubChem CID143284394
Molecular FormulaC25H25F2N3
Molecular Weight405.49 g/mol
Exact Mass405.20
IUPAC Name4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile
SMILESCC(F)(F)c1cccc(CN2CCCCCN2c2ccc(C#N)c3ccccc23)c1
InChIInChI=1S/C25H25F2N3/c1-25(26,27)21-9-7-8-19(16-21)18-29-14-5-2-6-15-30(29)24-13-12-20(17-28)22-10-3-4-11-23(22)24/h3-4,7-13,16H,2,5-6,14-15,18H2,1H3
InChIKeyXFOKTVIDRYOPSO-UHFFFAOYSA-N
XLogP6.23
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4-methoxyphenyl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11559501
4-[2-[(5-ethynyl-3-pyridinyl)methyl]diazepan-1-yl]naphthalene-1-carbonitrile
CID 143284428
4-[2-(pyridin-2-ylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
CID 11529980
4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
CID 11559047
4-[2-[(5-methyl-1H-imidazol-4-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11716955
4-[2-[(3-bromo-4-pyridinyl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11661437
4-[2-[(Z)-2,3-diaminoprop-2-enyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 143284429
4-[2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 11552230
4-[2-[2-(2-fluoro-3-methylphenyl)acetyl]diazinan-1-yl]naphthalene-1-carbonitrile
CID 143284425
4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
CID 164818799
4-[2-(methoxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
CID 69020003
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
CID 146320254

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile (CID 143284394) is 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile is CC(F)(F)c1cccc(CN2CCCCCN2c2ccc(C#N)c3ccccc23)c1.
What is the InChIKey of 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile?
The InChIKey is XFOKTVIDRYOPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3/c1-25(26,27)21-9-7-8-19(16-21)18-29-14-5-2-6-15-30(29)24-13-12-20(17-28)22-10-3-4-11-23(22)24/h3-4,7-13,16H,2,5-6,14-15,18H2,1H3.
What are the key properties of 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile?
4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile has a molecular weight of 405.49 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(1,1-difluoroethyl)phenyl]methyl]diazepan-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 143284394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).