(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C23H25F4N3O2 — CID 10114895

IUPAC(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F
InChIInChI=1S/C23H25F4N3O2/c24-19-5-2-1-4-16(19)12-18(28)13-21(31)30-11-3-6-20(30)22(32)29-14-15-7-9-17(10-8-15)23(25,26)27/h1-2,4-5,7-10,18,20H,3,6,11-14,28H2,(H,29,32)/t18-,20+/m1/s1
InChIKeyBCERHNLMUQCEJQ-QUCCMNQESA-N
MW451.46 g/mol
LogP3.41
Rot. Bonds7

About (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 10114895) has the molecular formula C23H25F4N3O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID10114895
Molecular FormulaC23H25F4N3O2
Molecular Weight451.46 g/mol
Exact Mass451.19
IUPAC Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F
InChIInChI=1S/C23H25F4N3O2/c24-19-5-2-1-4-16(19)12-18(28)13-21(31)30-11-3-6-20(30)22(32)29-14-15-7-9-17(10-8-15)23(25,26)27/h1-2,4-5,7-10,18,20H,3,6,11-14,28H2,(H,29,32)/t18-,20+/m1/s1
InChIKeyBCERHNLMUQCEJQ-QUCCMNQESA-N
XLogP3.41
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 10114895) is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BCERHNLMUQCEJQ-QUCCMNQESA-N. The full InChI is InChI=1S/C23H25F4N3O2/c24-19-5-2-1-4-16(19)12-18(28)13-21(31)30-11-3-6-20(30)22(32)29-14-15-7-9-17(10-8-15)23(25,26)27/h1-2,4-5,7-10,18,20H,3,6,11-14,28H2,(H,29,32)/t18-,20+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10114895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).