(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide

C23H22F3N5O4 — CID 71042234

IUPAC(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C23H22F3N5O4/c1-13-9-19(20(32)28-14-5-4-6-15(10-14)35-23(24,25)26)31(11-13)22(34)29-17-12-30(21(27)33)18-8-3-2-7-16(17)18/h2-8,10,12-13,19H,9,11H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13-,19-/m0/s1
InChIKeyWNNRIJLBPFMFLJ-DJJJIMSYSA-N
MW489.45 g/mol
LogP4.35
Rot. Bonds4

About (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide

(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 71042234) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID71042234
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESC[C@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C23H22F3N5O4/c1-13-9-19(20(32)28-14-5-4-6-15(10-14)35-23(24,25)26)31(11-13)22(34)29-17-12-30(21(27)33)18-8-3-2-7-16(17)18/h2-8,10,12-13,19H,9,11H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13-,19-/m0/s1
InChIKeyWNNRIJLBPFMFLJ-DJJJIMSYSA-N
XLogP4.35
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide (CID 71042234) is (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide is C[C@H]1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N(C(=O)Nc2cn(C(N)=O)c3ccccc23)C1.
What is the InChIKey of (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is WNNRIJLBPFMFLJ-DJJJIMSYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-13-9-19(20(32)28-14-5-4-6-15(10-14)35-23(24,25)26)31(11-13)22(34)29-17-12-30(21(27)33)18-8-3-2-7-16(17)18/h2-8,10,12-13,19H,9,11H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13-,19-/m0/s1.
What are the key properties of (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide?
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 489.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71042234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).