(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide

C25H21ClF5N3O3 — CID 88922128

IUPAC(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESC[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccccc32)C1
InChIInChI=1S/C25H21ClF5N3O3/c1-24(28)9-19(23(37)32-10-14-5-4-7-17(26)21(14)27)34(13-24)20(35)12-33-11-16(22(36)25(29,30)31)15-6-2-3-8-18(15)33/h2-8,11,19H,9-10,12-13H2,1H3,(H,32,37)/t19-,24+/m0/s1
InChIKeyVBAUXSVPMNYLSE-YADARESESA-N
MW541.90 g/mol
LogP4.82
Rot. Bonds6

About (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 88922128) has the molecular formula C25H21ClF5N3O3 and a molecular weight of 541.90 g/mol. Its IUPAC name is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID88922128
Molecular FormulaC25H21ClF5N3O3
Molecular Weight541.90 g/mol
Exact Mass541.12
IUPAC Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESC[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccccc32)C1
InChIInChI=1S/C25H21ClF5N3O3/c1-24(28)9-19(23(37)32-10-14-5-4-7-17(26)21(14)27)34(13-24)20(35)12-33-11-16(22(36)25(29,30)31)15-6-2-3-8-18(15)33/h2-8,11,19H,9-10,12-13H2,1H3,(H,32,37)/t19-,24+/m0/s1
InChIKeyVBAUXSVPMNYLSE-YADARESESA-N
XLogP4.82
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.90
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 88922128) is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide is C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(=O)C(F)(F)F)c3ccccc32)C1.
What is the InChIKey of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is VBAUXSVPMNYLSE-YADARESESA-N. The full InChI is InChI=1S/C25H21ClF5N3O3/c1-24(28)9-19(23(37)32-10-14-5-4-7-17(26)21(14)27)34(13-24)20(35)12-33-11-16(22(36)25(29,30)31)15-6-2-3-8-18(15)33/h2-8,11,19H,9-10,12-13H2,1H3,(H,32,37)/t19-,24+/m0/s1.
What are the key properties of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 541.90 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methyl-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88922128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).