1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

C26H36F3N3O2S — CID 158556099

IUPAC1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCCC(F)(F)c1conc1C1(F)CCN(CCC2CCC(CC(=O)Cc3cnc(C)s3)CC2)CC1
InChIInChI=1S/C26H36F3N3O2S/c1-3-26(28,29)23-17-34-31-24(23)25(27)9-12-32(13-10-25)11-8-19-4-6-20(7-5-19)14-21(33)15-22-16-30-18(2)35-22/h16-17,19-20H,3-15H2,1-2H3
InChIKeyHQHUXRZCBBDJHI-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.60
Rot. Bonds10

About 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (PubChem CID 158556099) has the molecular formula C26H36F3N3O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
PubChem CID158556099
Molecular FormulaC26H36F3N3O2S
Molecular Weight511.65 g/mol
Exact Mass511.25
IUPAC Name1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCCC(F)(F)c1conc1C1(F)CCN(CCC2CCC(CC(=O)Cc3cnc(C)s3)CC2)CC1
InChIInChI=1S/C26H36F3N3O2S/c1-3-26(28,29)23-17-34-31-24(23)25(27)9-12-32(13-10-25)11-8-19-4-6-20(7-5-19)14-21(33)15-22-16-30-18(2)35-22/h16-17,19-20H,3-15H2,1-2H3
InChIKeyHQHUXRZCBBDJHI-UHFFFAOYSA-N
XLogP6.60
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (CID 158556099) is 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is CCC(F)(F)c1conc1C1(F)CCN(CCC2CCC(CC(=O)Cc3cnc(C)s3)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The InChIKey is HQHUXRZCBBDJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O2S/c1-3-26(28,29)23-17-34-31-24(23)25(27)9-12-32(13-10-25)11-8-19-4-6-20(7-5-19)14-21(33)15-22-16-30-18(2)35-22/h16-17,19-20H,3-15H2,1-2H3.
What are the key properties of 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one has a molecular weight of 511.65 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[4-(1,1-difluoropropyl)-1,2-oxazol-3-yl]-4-fluoropiperidin-1-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is sourced from PubChem (CID 158556099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).