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

C21H29FN4O — CID 11440197

IUPAC4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3cc(C#N)ccc3F)CC2)CC1
InChIInChI=1S/C21H29FN4O/c1-16(2)24-8-3-9-26(13-12-24)21(27)18-6-10-25(11-7-18)20-14-17(15-23)4-5-19(20)22/h4-5,14,16,18H,3,6-13H2,1-2H3
InChIKeyNIVIBDZHJDXXIN-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.86
Rot. Bonds3

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

4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile (PubChem CID 11440197) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
PubChem CID11440197
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3cc(C#N)ccc3F)CC2)CC1
InChIInChI=1S/C21H29FN4O/c1-16(2)24-8-3-9-26(13-12-24)21(27)18-6-10-25(11-7-18)20-14-17(15-23)4-5-19(20)22/h4-5,14,16,18H,3,6-13H2,1-2H3
InChIKeyNIVIBDZHJDXXIN-UHFFFAOYSA-N
XLogP2.86
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 11257536
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72839491
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride
CID 91800711
3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 51101953
azetidin-1-yl-[(4R)-1-propan-2-ylazepan-4-yl]methanone
CID 121368635
4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile
CID 133458136
4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 104711568
2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 56815301
3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
CID 94064168
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile (CID 11440197) is 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile is CC(C)N1CCCN(C(=O)C2CCN(c3cc(C#N)ccc3F)CC2)CC1.
What is the InChIKey of 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile?
The InChIKey is NIVIBDZHJDXXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-16(2)24-8-3-9-26(13-12-24)21(27)18-6-10-25(11-7-18)20-14-17(15-23)4-5-19(20)22/h4-5,14,16,18H,3,6-13H2,1-2H3.
What are the key properties of 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile?
4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile has a molecular weight of 372.49 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 11440197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).