5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile

C17H27F2N3O2 — CID 155088163

IUPAC5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile
SMILESCC(CC(C)(C)N1CCC(F)(F)C1)C(C#N)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C17H27F2N3O2/c1-12(8-16(2,3)22-7-5-17(18,19)11-22)14(9-20)15(24)21-6-4-13(23)10-21/h12-14,23H,4-8,10-11H2,1-3H3/t12?,13-,14?/m0/s1
InChIKeyIWENHENUBPDYMW-MOKVOYLWSA-N
MW343.42 g/mol
LogP1.87
Rot. Bonds5

About 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile

5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile (PubChem CID 155088163) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile.

Molecular Properties

Compound Name5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile
PubChem CID155088163
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile
SMILESCC(CC(C)(C)N1CCC(F)(F)C1)C(C#N)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C17H27F2N3O2/c1-12(8-16(2,3)22-7-5-17(18,19)11-22)14(9-20)15(24)21-6-4-13(23)10-21/h12-14,23H,4-8,10-11H2,1-3H3/t12?,13-,14?/m0/s1
InChIKeyIWENHENUBPDYMW-MOKVOYLWSA-N
XLogP1.87
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile?
The IUPAC name of 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile (CID 155088163) is 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile.
What is the SMILES notation for 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile?
The canonical SMILES for 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile is CC(CC(C)(C)N1CCC(F)(F)C1)C(C#N)C(=O)N1CC[C@H](O)C1.
What is the InChIKey of 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile?
The InChIKey is IWENHENUBPDYMW-MOKVOYLWSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c1-12(8-16(2,3)22-7-5-17(18,19)11-22)14(9-20)15(24)21-6-4-13(23)10-21/h12-14,23H,4-8,10-11H2,1-3H3/t12?,13-,14?/m0/s1.
What are the key properties of 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile?
5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile has a molecular weight of 343.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile is sourced from PubChem (CID 155088163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).