3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile

C21H28F2N4O — CID 11429233

IUPAC3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3c(F)cc(C#N)cc3F)CC2)CC1
InChIInChI=1S/C21H28F2N4O/c1-15(2)25-6-3-7-27(11-10-25)21(28)17-4-8-26(9-5-17)20-18(22)12-16(14-24)13-19(20)23/h12-13,15,17H,3-11H2,1-2H3
InChIKeyPJXCYUMXRYLLPB-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.00
Rot. Bonds3

About 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile

3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile (PubChem CID 11429233) has the molecular formula C21H28F2N4O and a molecular weight of 390.48 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
PubChem CID11429233
Molecular FormulaC21H28F2N4O
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3c(F)cc(C#N)cc3F)CC2)CC1
InChIInChI=1S/C21H28F2N4O/c1-15(2)25-6-3-7-27(11-10-25)21(28)17-4-8-26(9-5-17)20-18(22)12-16(14-24)13-19(20)23/h12-13,15,17H,3-11H2,1-2H3
InChIKeyPJXCYUMXRYLLPB-UHFFFAOYSA-N
XLogP3.00
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile (CID 11429233) is 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile is CC(C)N1CCCN(C(=O)C2CCN(c3c(F)cc(C#N)cc3F)CC2)CC1.
What is the InChIKey of 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile?
The InChIKey is PJXCYUMXRYLLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O/c1-15(2)25-6-3-7-27(11-10-25)21(28)17-4-8-26(9-5-17)20-18(22)12-16(14-24)13-19(20)23/h12-13,15,17H,3-11H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile?
3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile has a molecular weight of 390.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 11429233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).