[4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone

C28H30FN3O2 — CID 142581320

IUPAC[4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C28H30FN3O2/c1-28(2,3)20-8-6-18(7-9-20)25-22-16-21(29)10-11-24(22)30-17-23(25)27(34)32-14-12-31(13-15-32)26(33)19-4-5-19/h6-11,16-17,19H,4-5,12-15H2,1-3H3
InChIKeyGWVMSTFAQOHEOM-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.03
Rot. Bonds3

About [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone

[4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 142581320) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID142581320
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name[4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChIInChI=1S/C28H30FN3O2/c1-28(2,3)20-8-6-18(7-9-20)25-22-16-21(29)10-11-24(22)30-17-23(25)27(34)32-14-12-31(13-15-32)26(33)19-4-5-19/h6-11,16-17,19H,4-5,12-15H2,1-3H3
InChIKeyGWVMSTFAQOHEOM-UHFFFAOYSA-N
XLogP5.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

2-fluoro-9-oxo-N-[2-(pyridin-3-yl)propan-2-yl]-9,10-dihydroacridine-3-carboxamide
CID 16748022
4-tert-butyl-N-(quinolin-3-yl)benzamide
CID 797382
4-butyl-N-(quinolin-3-yl)benzamide
CID 1860395
2-fluoro-9-oxo-N-[2-(pyridin-2-yl)propan-2-yl]-9,10-dihydroacridine-3-carboxamide
CID 16748525
4-propyl-N-quinolin-3-ylbenzamide
CID 4298023
4-nonyl-N-quinolin-3-ylbenzamide
CID 4375060
XR-9577
CID 15950351
2-fluoro-N-[2-(6-methylpyridin-3-yl)propan-2-yl]-9-oxo-9,10-dihydroacridine-3-carboxamide
CID 16748144
4-hexyl-N-quinolin-3-ylbenzamide
CID 44450347
N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 50902705
1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 134821685
CID 137628670
CID 137628670

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone (CID 142581320) is [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone is CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1.
What is the InChIKey of [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is GWVMSTFAQOHEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-28(2,3)20-8-6-18(7-9-20)25-22-16-21(29)10-11-24(22)30-17-23(25)27(34)32-14-12-31(13-15-32)26(33)19-4-5-19/h6-11,16-17,19H,4-5,12-15H2,1-3H3.
What are the key properties of [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 459.57 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-tert-butylphenyl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 142581320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).