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

C25H20F6N4O — CID 142754771

IUPAC2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@@]1(c2ccccc2)CN(c2ncc(C#N)cn2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H20F6N4O/c1-22(18-5-3-2-4-6-18)15-35(21-33-12-16(11-32)13-34-21)14-20(22)17-7-9-19(10-8-17)23(36,24(26,27)28)25(29,30)31/h2-10,12-13,20,36H,14-15H2,1H3/t20-,22+/m1/s1
InChIKeyVCAZGWYOAPAULB-IRLDBZIGSA-N
MW506.45 g/mol
LogP5.22
Rot. Bonds4

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

2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 142754771) has the molecular formula C25H20F6N4O and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID142754771
Molecular FormulaC25H20F6N4O
Molecular Weight506.45 g/mol
Exact Mass506.15
IUPAC Name2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@@]1(c2ccccc2)CN(c2ncc(C#N)cn2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H20F6N4O/c1-22(18-5-3-2-4-6-18)15-35(21-33-12-16(11-32)13-34-21)14-20(22)17-7-9-19(10-8-17)23(36,24(26,27)28)25(29,30)31/h2-10,12-13,20,36H,14-15H2,1H3/t20-,22+/m1/s1
InChIKeyVCAZGWYOAPAULB-IRLDBZIGSA-N
XLogP5.22
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 142754771) is 2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is C[C@@]1(c2ccccc2)CN(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-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is VCAZGWYOAPAULB-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H20F6N4O/c1-22(18-5-3-2-4-6-18)15-35(21-33-12-16(11-32)13-34-21)14-20(22)17-7-9-19(10-8-17)23(36,24(26,27)28)25(29,30)31/h2-10,12-13,20,36H,14-15H2,1H3/t20-,22+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 506.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142754771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).