(2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C25H24F3N3O3 — CID 170062506

IUPAC(2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC1(C(=O)N2CCC[C@H]2C#N)C[C@@H](F)CN1C(=O)c1cc(F)c(OCc2ccccc2)c(F)c1
InChIInChI=1S/C25H24F3N3O3/c1-25(24(33)30-9-5-8-19(30)13-29)12-18(26)14-31(25)23(32)17-10-20(27)22(21(28)11-17)34-15-16-6-3-2-4-7-16/h2-4,6-7,10-11,18-19H,5,8-9,12,14-15H2,1H3/t18-,19+,25?/m1/s1
InChIKeyIQCCYKSDUJTWKP-VSVPBVKKSA-N
MW471.48 g/mol
LogP4.00
Rot. Bonds5

About (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 170062506) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID170062506
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name(2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCC1(C(=O)N2CCC[C@H]2C#N)C[C@@H](F)CN1C(=O)c1cc(F)c(OCc2ccccc2)c(F)c1
InChIInChI=1S/C25H24F3N3O3/c1-25(24(33)30-9-5-8-19(30)13-29)12-18(26)14-31(25)23(32)17-10-20(27)22(21(28)11-17)34-15-16-6-3-2-4-7-16/h2-4,6-7,10-11,18-19H,5,8-9,12,14-15H2,1H3/t18-,19+,25?/m1/s1
InChIKeyIQCCYKSDUJTWKP-VSVPBVKKSA-N
XLogP4.00
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 75201646
1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90121897
(2S)-1-[(4S)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 162561151
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile
CID 67150366
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
benzyl (2S)-2-cyanopyrrolidine-1-carboximidate
CID 59412335
benzyl 2-cyano-5-fluoropiperidine-1-carboxylate
CID 83855025
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
CID 79016668
3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 170062506) is (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CC1(C(=O)N2CCC[C@H]2C#N)C[C@@H](F)CN1C(=O)c1cc(F)c(OCc2ccccc2)c(F)c1.
What is the InChIKey of (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is IQCCYKSDUJTWKP-VSVPBVKKSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-25(24(33)30-9-5-8-19(30)13-29)12-18(26)14-31(25)23(32)17-10-20(27)22(21(28)11-17)34-15-16-6-3-2-4-7-16/h2-4,6-7,10-11,18-19H,5,8-9,12,14-15H2,1H3/t18-,19+,25?/m1/s1.
What are the key properties of (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 471.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-1-(3,5-difluoro-4-phenylmethoxybenzoyl)-4-fluoro-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 170062506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).