1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C18H26F3N3O4 — CID 167333819

IUPAC1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)C1CC2CCCCC2N1[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C18H26F3N3O4/c19-18(20,21)28-9-15(25)13(8-11-5-6-23-17(11)27)24-12-4-2-1-3-10(12)7-14(24)16(22)26/h10-14H,1-9H2,(H2,22,26)(H,23,27)/t10?,11-,12?,13-,14?/m0/s1
InChIKeyFKNPJHSBABHILB-DHUKMVCYSA-N
MW405.42 g/mol
LogP1.11
Rot. Bonds7

About 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 167333819) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID167333819
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)C1CC2CCCCC2N1[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C18H26F3N3O4/c19-18(20,21)28-9-15(25)13(8-11-5-6-23-17(11)27)24-12-4-2-1-3-10(12)7-14(24)16(22)26/h10-14H,1-9H2,(H2,22,26)(H,23,27)/t10?,11-,12?,13-,14?/m0/s1
InChIKeyFKNPJHSBABHILB-DHUKMVCYSA-N
XLogP1.11
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-6-butanoyl-1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-1-azaspiro[3.3]heptane-2-carboxamide
CID 171108462
(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 166170193
[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537570
[3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537571
[3-oxo-1-(2-oxopiperidin-3-yl)-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537573
(1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166169768
2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrole-5-carboxamide
CID 167333931
2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[(2S)-5,5,5-trifluoro-2-hydroxy-4-(trifluoromethyl)pentanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 167333811
1-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]pentan-2-yl]-2-oxopiperidine-3-carboxamide
CID 167333890
(3S,3aS,6aR)-2-(2-amino-5-fluoro-5-methyl-4-oxohex-2-enoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 174036364
3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-oxa-7-azaspiro[3.4]octane-6-carboxamide
CID 167333903
5-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoyl)-2-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 167333880

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 167333819) is 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)C1CC2CCCCC2N1[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is FKNPJHSBABHILB-DHUKMVCYSA-N. The full InChI is InChI=1S/C18H26F3N3O4/c19-18(20,21)28-9-15(25)13(8-11-5-6-23-17(11)27)24-12-4-2-1-3-10(12)7-14(24)16(22)26/h10-14H,1-9H2,(H2,22,26)(H,23,27)/t10?,11-,12?,13-,14?/m0/s1.
What are the key properties of 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 167333819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).