1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine

C21H35F2N3O — CID 139373433

IUPAC1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine
SMILESCC(C)c1cnn(C[C@H]2CCOC2CC(C)C2CCN(CC(F)F)CC2)c1
InChIInChI=1S/C21H35F2N3O/c1-15(2)19-11-24-26(13-19)12-18-6-9-27-20(18)10-16(3)17-4-7-25(8-5-17)14-21(22)23/h11,13,15-18,20-21H,4-10,12,14H2,1-3H3/t16?,18-,20?/m1/s1
InChIKeySQSWZZIYZCHAHF-KGXSXCIVSA-N
MW383.53 g/mol
LogP4.41
Rot. Bonds8

About 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine

1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine (PubChem CID 139373433) has the molecular formula C21H35F2N3O and a molecular weight of 383.53 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine
PubChem CID139373433
Molecular FormulaC21H35F2N3O
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Name1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine
SMILESCC(C)c1cnn(C[C@H]2CCOC2CC(C)C2CCN(CC(F)F)CC2)c1
InChIInChI=1S/C21H35F2N3O/c1-15(2)19-11-24-26(13-19)12-18-6-9-27-20(18)10-16(3)17-4-7-25(8-5-17)14-21(22)23/h11,13,15-18,20-21H,4-10,12,14H2,1-3H3/t16?,18-,20?/m1/s1
InChIKeySQSWZZIYZCHAHF-KGXSXCIVSA-N
XLogP4.41
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine?
The IUPAC name of 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine (CID 139373433) is 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine is CC(C)c1cnn(C[C@H]2CCOC2CC(C)C2CCN(CC(F)F)CC2)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine?
The InChIKey is SQSWZZIYZCHAHF-KGXSXCIVSA-N. The full InChI is InChI=1S/C21H35F2N3O/c1-15(2)19-11-24-26(13-19)12-18-6-9-27-20(18)10-16(3)17-4-7-25(8-5-17)14-21(22)23/h11,13,15-18,20-21H,4-10,12,14H2,1-3H3/t16?,18-,20?/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine?
1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine has a molecular weight of 383.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-[1-[(3R)-3-[(4-propan-2-ylpyrazol-1-yl)methyl]oxolan-2-yl]propan-2-yl]piperidine is sourced from PubChem (CID 139373433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).