[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C20H20ClFN4O2 — CID 19491347

IUPAC[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(c2c(F)cccc2Cl)=NO1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H20ClFN4O2/c21-15-5-3-6-16(22)19(15)17-12-18(28-24-17)20(27)26-10-8-25(9-11-26)13-14-4-1-2-7-23-14/h1-7,18H,8-13H2
InChIKeyPPVPSMUVURUGCE-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.71
Rot. Bonds4

About [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19491347) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID19491347
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(c2c(F)cccc2Cl)=NO1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H20ClFN4O2/c21-15-5-3-6-16(22)19(15)17-12-18(28-24-17)20(27)26-10-8-25(9-11-26)13-14-4-1-2-7-23-14/h1-7,18H,8-13H2
InChIKeyPPVPSMUVURUGCE-UHFFFAOYSA-N
XLogP2.71
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 19491347) is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is O=C(C1CC(c2c(F)cccc2Cl)=NO1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is PPVPSMUVURUGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c21-15-5-3-6-16(22)19(15)17-12-18(28-24-17)20(27)26-10-8-25(9-11-26)13-14-4-1-2-7-23-14/h1-7,18H,8-13H2.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 402.86 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19491347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).