1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine

C13H21F5N2O — CID 156774412

IUPAC1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine
SMILESFC(F)OC[C@@H]1C[C@H](CN2CCC(C(F)(F)F)CC2)CN1
InChIInChI=1S/C13H21F5N2O/c14-12(15)21-8-11-5-9(6-19-11)7-20-3-1-10(2-4-20)13(16,17)18/h9-12,19H,1-8H2/t9-,11-/m0/s1
InChIKeyRWOKRWFNRYFBIK-ONGXEEELSA-N
MW316.31 g/mol
LogP2.48
Rot. Bonds5

About 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine

1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine (PubChem CID 156774412) has the molecular formula C13H21F5N2O and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine
PubChem CID156774412
Molecular FormulaC13H21F5N2O
Molecular Weight316.31 g/mol
Exact Mass316.16
IUPAC Name1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine
SMILESFC(F)OC[C@@H]1C[C@H](CN2CCC(C(F)(F)F)CC2)CN1
InChIInChI=1S/C13H21F5N2O/c14-12(15)21-8-11-5-9(6-19-11)7-20-3-1-10(2-4-20)13(16,17)18/h9-12,19H,1-8H2/t9-,11-/m0/s1
InChIKeyRWOKRWFNRYFBIK-ONGXEEELSA-N
XLogP2.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine (CID 156774412) is 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine is FC(F)OC[C@@H]1C[C@H](CN2CCC(C(F)(F)F)CC2)CN1.
What is the InChIKey of 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine?
The InChIKey is RWOKRWFNRYFBIK-ONGXEEELSA-N. The full InChI is InChI=1S/C13H21F5N2O/c14-12(15)21-8-11-5-9(6-19-11)7-20-3-1-10(2-4-20)13(16,17)18/h9-12,19H,1-8H2/t9-,11-/m0/s1.
What are the key properties of 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine?
1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine has a molecular weight of 316.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 156774412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).