(2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C24H23F2N3O3 — CID 75201838

IUPAC(2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H23F2N3O3/c25-24(26)13-20(23(31)28-12-6-9-18(28)14-27)29(16-24)22(30)19-10-4-5-11-21(19)32-15-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,20H,6,9,12-13,15-16H2/t18-,20-/m0/s1
InChIKeyKPMLPBXDOBSUBP-ICSRJNTNSA-N
MW439.46 g/mol
LogP3.63
Rot. Bonds5

About (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 75201838) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID75201838
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name(2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H23F2N3O3/c25-24(26)13-20(23(31)28-12-6-9-18(28)14-27)29(16-24)22(30)19-10-4-5-11-21(19)32-15-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,20H,6,9,12-13,15-16H2/t18-,20-/m0/s1
InChIKeyKPMLPBXDOBSUBP-ICSRJNTNSA-N
XLogP3.63
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 75201838) is (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(F)(F)CN1C(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is KPMLPBXDOBSUBP-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c25-24(26)13-20(23(31)28-12-6-9-18(28)14-27)29(16-24)22(30)19-10-4-5-11-21(19)32-15-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,20H,6,9,12-13,15-16H2/t18-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 439.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4,4-difluoro-1-(2-phenylmethoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 75201838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).