[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C27H30ClFN4O2 — CID 5309641

IUPAC[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1
InChIInChI=1S/C27H30ClFN4O2/c1-19-24(30-26(35-19)21-5-4-6-22(28)17-21)18-31-11-9-20(10-12-31)27(34)33-15-13-32(14-16-33)25-8-3-2-7-23(25)29/h2-8,17,20H,9-16,18H2,1H3
InChIKeyQFPKSEDENWXYMR-UHFFFAOYSA-N
MW497.01 g/mol
LogP5.00
Rot. Bonds5

About [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 5309641) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID5309641
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Name[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1
InChIInChI=1S/C27H30ClFN4O2/c1-19-24(30-26(35-19)21-5-4-6-22(28)17-21)18-31-11-9-20(10-12-31)27(34)33-15-13-32(14-16-33)25-8-3-2-7-23(25)29/h2-8,17,20H,9-16,18H2,1H3
InChIKeyQFPKSEDENWXYMR-UHFFFAOYSA-N
XLogP5.00
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-5-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 74221950
(3-chlorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 74222037
(3-chloro-5-methylphenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 137637236
[2-(5-chloro-2-pyridinyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-phenylmethanone
CID 137639643
N-{2-[ethyl(phenyl)amino]ethyl}-1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
CID 3238586
1-[4-(3-Chlorophenyl)piperazin-1-YL]-2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-YL]methanesulfinyl}ethan-1-one
CID 16007920
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide
CID 3240581
[4-(4-Fluorophenyl)piperazin-1-yl]-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 2572028
(3R,5S)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-5-phenylpiperidine-3-carboxamide
CID 53233019
(3S,5S)-5-ethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxamide
CID 54584609
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 3235876
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3238626

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 5309641) is [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1.
What is the InChIKey of [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is QFPKSEDENWXYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-19-24(30-26(35-19)21-5-4-6-22(28)17-21)18-31-11-9-20(10-12-31)27(34)33-15-13-32(14-16-33)25-8-3-2-7-23(25)29/h2-8,17,20H,9-16,18H2,1H3.
What are the key properties of [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 497.01 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5309641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).