1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C25H29F2NO2 — CID 164666024

IUPAC1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@@H]1CC(=C(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29F2NO2/c1-25(2,3)24(29)28-15-7-10-20(28)16-22(23(26)27)19-11-13-21(14-12-19)30-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,20H,7,10,15-17H2,1-3H3/t20-/m1/s1
InChIKeyNYORVLDKCADSAX-HXUWFJFHSA-N
MW413.51 g/mol
LogP6.30
Rot. Bonds6

About 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 164666024) has the molecular formula C25H29F2NO2 and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID164666024
Molecular FormulaC25H29F2NO2
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@@H]1CC(=C(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29F2NO2/c1-25(2,3)24(29)28-15-7-10-20(28)16-22(23(26)27)19-11-13-21(14-12-19)30-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,20H,7,10,15-17H2,1-3H3/t20-/m1/s1
InChIKeyNYORVLDKCADSAX-HXUWFJFHSA-N
XLogP6.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 164666024) is 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC[C@@H]1CC(=C(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NYORVLDKCADSAX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29F2NO2/c1-25(2,3)24(29)28-15-7-10-20(28)16-22(23(26)27)19-11-13-21(14-12-19)30-17-18-8-5-4-6-9-18/h4-6,8-9,11-14,20H,7,10,15-17H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 413.51 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 164666024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).