[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

C24H19F6N3O2 — CID 166810468

IUPAC[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(C(F)(F)F)ccc1OC[C@H]1N(C(=O)c2cc(F)ccc2-c2ncccn2)CCC1(F)F
InChIInChI=1S/C24H19F6N3O2/c1-14-11-15(24(28,29)30)3-6-19(14)35-13-20-23(26,27)7-10-33(20)22(34)18-12-16(25)4-5-17(18)21-31-8-2-9-32-21/h2-6,8-9,11-12,20H,7,10,13H2,1H3/t20-/m1/s1
InChIKeyZVOJYNCURHLWFQ-HXUWFJFHSA-N
MW495.42 g/mol
LogP5.54
Rot. Bonds5

About [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 166810468) has the molecular formula C24H19F6N3O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID166810468
Molecular FormulaC24H19F6N3O2
Molecular Weight495.42 g/mol
Exact Mass495.14
IUPAC Name[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(C(F)(F)F)ccc1OC[C@H]1N(C(=O)c2cc(F)ccc2-c2ncccn2)CCC1(F)F
InChIInChI=1S/C24H19F6N3O2/c1-14-11-15(24(28,29)30)3-6-19(14)35-13-20-23(26,27)7-10-33(20)22(34)18-12-16(25)4-5-17(18)21-31-8-2-9-32-21/h2-6,8-9,11-12,20H,7,10,13H2,1H3/t20-/m1/s1
InChIKeyZVOJYNCURHLWFQ-HXUWFJFHSA-N
XLogP5.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 166810468) is [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is Cc1cc(C(F)(F)F)ccc1OC[C@H]1N(C(=O)c2cc(F)ccc2-c2ncccn2)CCC1(F)F.
What is the InChIKey of [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is ZVOJYNCURHLWFQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19F6N3O2/c1-14-11-15(24(28,29)30)3-6-19(14)35-13-20-23(26,27)7-10-33(20)22(34)18-12-16(25)4-5-17(18)21-31-8-2-9-32-21/h2-6,8-9,11-12,20H,7,10,13H2,1H3/t20-/m1/s1.
What are the key properties of [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 495.42 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 166810468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).