(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C26H28FN3O5 — CID 75201646

IUPAC(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCC[C@H]2C#N)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C26H28FN3O5/c1-33-22-11-18(12-23(34-2)24(22)35-16-17-7-4-3-5-8-17)25(31)30-15-19(27)13-21(30)26(32)29-10-6-9-20(29)14-28/h3-5,7-8,11-12,19-21H,6,9-10,13,15-16H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyVPSURWWYROJTIQ-HKBOAZHASA-N
MW481.52 g/mol
LogP3.35
Rot. Bonds7

About (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 75201646) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID75201646
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCC[C@H]2C#N)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C26H28FN3O5/c1-33-22-11-18(12-23(34-2)24(22)35-16-17-7-4-3-5-8-17)25(31)30-15-19(27)13-21(30)26(32)29-10-6-9-20(29)14-28/h3-5,7-8,11-12,19-21H,6,9-10,13,15-16H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyVPSURWWYROJTIQ-HKBOAZHASA-N
XLogP3.35
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 75201646) is (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is COc1cc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCC[C@H]2C#N)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is VPSURWWYROJTIQ-HKBOAZHASA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-33-22-11-18(12-23(34-2)24(22)35-16-17-7-4-3-5-8-17)25(31)30-15-19(27)13-21(30)26(32)29-10-6-9-20(29)14-28/h3-5,7-8,11-12,19-21H,6,9-10,13,15-16H2,1-2H3/t19-,20+,21+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 481.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 75201646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).