[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C20H29ClFN3O — CID 11257536

IUPAC[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3ccc(F)c(Cl)c3)CC2)CC1
InChIInChI=1S/C20H29ClFN3O/c1-15(2)23-8-3-9-25(13-12-23)20(26)16-6-10-24(11-7-16)17-4-5-19(22)18(21)14-17/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyZARGZUVBIABENE-UHFFFAOYSA-N
MW381.92 g/mol
LogP3.64
Rot. Bonds3

About [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 11257536) has the molecular formula C20H29ClFN3O and a molecular weight of 381.92 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID11257536
Molecular FormulaC20H29ClFN3O
Molecular Weight381.92 g/mol
Exact Mass381.20
IUPAC Name[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)C2CCN(c3ccc(F)c(Cl)c3)CC2)CC1
InChIInChI=1S/C20H29ClFN3O/c1-15(2)23-8-3-9-25(13-12-23)20(26)16-6-10-24(11-7-16)17-4-5-19(22)18(21)14-17/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyZARGZUVBIABENE-UHFFFAOYSA-N
XLogP3.64
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.92
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[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
4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
CID 11440197
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118547
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600394
azetidin-1-yl-[(4R)-1-propan-2-ylazepan-4-yl]methanone
CID 121368635
3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
CID 72851474
6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one
CID 97104621
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 45186042
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 86802689

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 11257536) is [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)N1CCCN(C(=O)C2CCN(c3ccc(F)c(Cl)c3)CC2)CC1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZARGZUVBIABENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN3O/c1-15(2)23-8-3-9-25(13-12-23)20(26)16-6-10-24(11-7-16)17-4-5-19(22)18(21)14-17/h4-5,14-16H,3,6-13H2,1-2H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 381.92 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 11257536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).