2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile

C19H16F6N4O — CID 134506920

IUPAC2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CN(c2ncc(C#N)cn2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H16F6N4O/c1-11-9-29(16-27-7-12(6-26)8-28-16)10-15(11)13-2-4-14(5-3-13)17(30,18(20,21)22)19(23,24)25/h2-5,7-8,11,15,30H,9-10H2,1H3/t11-,15-/m0/s1
InChIKeyOUOXXGXSZWNKCY-NHYWBVRUSA-N
MW430.35 g/mol
LogP3.90
Rot. Bonds3

About 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile

2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 134506920) has the molecular formula C19H16F6N4O and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID134506920
Molecular FormulaC19H16F6N4O
Molecular Weight430.35 g/mol
Exact Mass430.12
IUPAC Name2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CN(c2ncc(C#N)cn2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H16F6N4O/c1-11-9-29(16-27-7-12(6-26)8-28-16)10-15(11)13-2-4-14(5-3-13)17(30,18(20,21)22)19(23,24)25/h2-5,7-8,11,15,30H,9-10H2,1H3/t11-,15-/m0/s1
InChIKeyOUOXXGXSZWNKCY-NHYWBVRUSA-N
XLogP3.90
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 134506920) is 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is C[C@H]1CN(c2ncc(C#N)cn2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is OUOXXGXSZWNKCY-NHYWBVRUSA-N. The full InChI is InChI=1S/C19H16F6N4O/c1-11-9-29(16-27-7-12(6-26)8-28-16)10-15(11)13-2-4-14(5-3-13)17(30,18(20,21)22)19(23,24)25/h2-5,7-8,11,15,30H,9-10H2,1H3/t11-,15-/m0/s1.
What are the key properties of 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 430.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134506920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).