(2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C25H21ClF5N3O4 — CID 88922115

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C25H21ClF5N3O4/c1-13(35)18-11-33(20-6-5-16(8-17(18)20)38-25(29,30)31)12-22(36)34-10-15(27)7-21(34)24(37)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21H,7,9-10,12H2,1H3,(H,32,37)/t15-,21+/m1/s1
InChIKeyPPEDCJMMBZFAKN-VFNWGFHPSA-N
MW557.90 g/mol
LogP4.79
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 88922115) has the molecular formula C25H21ClF5N3O4 and a molecular weight of 557.90 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID88922115
Molecular FormulaC25H21ClF5N3O4
Molecular Weight557.90 g/mol
Exact Mass557.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C25H21ClF5N3O4/c1-13(35)18-11-33(20-6-5-16(8-17(18)20)38-25(29,30)31)12-22(36)34-10-15(27)7-21(34)24(37)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21H,7,9-10,12H2,1H3,(H,32,37)/t15-,21+/m1/s1
InChIKeyPPEDCJMMBZFAKN-VFNWGFHPSA-N
XLogP4.79
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.90
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 88922115) is (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(F)(F)F)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PPEDCJMMBZFAKN-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H21ClF5N3O4/c1-13(35)18-11-33(20-6-5-16(8-17(18)20)38-25(29,30)31)12-22(36)34-10-15(27)7-21(34)24(37)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21H,7,9-10,12H2,1H3,(H,32,37)/t15-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 557.90 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 88922115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).