[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone

C21H27F2N3O3 — CID 95849959

IUPAC[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone
SMILESCO[C@H]1CCC[C@H](C(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)C1
InChIInChI=1S/C21H27F2N3O3/c1-12-18-16(19(22)23)11-17(24-20(18)29-25-12)13-6-8-26(9-7-13)21(27)14-4-3-5-15(10-14)28-2/h11,13-15,19H,3-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyQEXZHSYHWNXYRZ-GJZGRUSLSA-N
MW407.46 g/mol
LogP4.38
Rot. Bonds4

About [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone

[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone (PubChem CID 95849959) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone.

Molecular Properties

Compound Name[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone
PubChem CID95849959
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone
SMILESCO[C@H]1CCC[C@H](C(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)C1
InChIInChI=1S/C21H27F2N3O3/c1-12-18-16(19(22)23)11-17(24-20(18)29-25-12)13-6-8-26(9-7-13)21(27)14-4-3-5-15(10-14)28-2/h11,13-15,19H,3-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyQEXZHSYHWNXYRZ-GJZGRUSLSA-N
XLogP4.38
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone?
The IUPAC name of [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone (CID 95849959) is [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone.
What is the SMILES notation for [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone?
The canonical SMILES for [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone is CO[C@H]1CCC[C@H](C(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)C1.
What is the InChIKey of [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone?
The InChIKey is QEXZHSYHWNXYRZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-12-18-16(19(22)23)11-17(24-20(18)29-25-12)13-6-8-26(9-7-13)21(27)14-4-3-5-15(10-14)28-2/h11,13-15,19H,3-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone?
[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone has a molecular weight of 407.46 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone is sourced from PubChem (CID 95849959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).