2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

C22H25ClFN3O3 — CID 71837806

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1oc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc1C(=O)N1CCCC1
InChIInChI=1S/C22H25ClFN3O3/c1-14-20(22(29)27-9-2-3-10-27)25-21(30-14)15-7-11-26(12-8-15)19(28)13-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-13H2,1H3
InChIKeyDJJRZRLMTRTXGD-UHFFFAOYSA-N
MW433.91 g/mol
LogP3.96
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 71837806) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
PubChem CID71837806
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1oc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc1C(=O)N1CCCC1
InChIInChI=1S/C22H25ClFN3O3/c1-14-20(22(29)27-9-2-3-10-27)25-21(30-14)15-7-11-26(12-8-15)19(28)13-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-13H2,1H3
InChIKeyDJJRZRLMTRTXGD-UHFFFAOYSA-N
XLogP3.96
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (CID 71837806) is 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is Cc1oc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc1C(=O)N1CCCC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is DJJRZRLMTRTXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-14-20(22(29)27-9-2-3-10-27)25-21(30-14)15-7-11-26(12-8-15)19(28)13-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-13H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 433.91 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71837806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).