(2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C25H26F3N3O4 — CID 51049734

IUPAC(2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H26F3N3O4/c26-25(27,28)35-19-12-10-18(11-13-19)23(33)31-15-5-9-21(31)24(34)30-14-4-8-20(30)22(32)29-16-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)/t20-,21+/m0/s1
InChIKeyWKLYWVPGDWVGDY-LEWJYISDSA-N
MW489.49 g/mol
LogP3.50
Rot. Bonds6

About (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 51049734) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID51049734
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name(2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H26F3N3O4/c26-25(27,28)35-19-12-10-18(11-13-19)23(33)31-15-5-9-21(31)24(34)30-14-4-8-20(30)22(32)29-16-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)/t20-,21+/m0/s1
InChIKeyWKLYWVPGDWVGDY-LEWJYISDSA-N
XLogP3.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 51049734) is (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is WKLYWVPGDWVGDY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c26-25(27,28)35-19-12-10-18(11-13-19)23(33)31-15-5-9-21(31)24(34)30-14-4-8-20(30)22(32)29-16-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)/t20-,21+/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 489.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2R)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51049734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).