(2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide

C23H30F3N3O3 — CID 167467651

IUPAC(2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide
SMILESCC[C@H](O)C(=O)Nc1c[nH]c2ccc(OCCC3C[C@@H]4CN(CC(F)(F)F)C[C@@H]4C3)cc12
InChIInChI=1S/C23H30F3N3O3/c1-2-21(30)22(31)28-20-10-27-19-4-3-17(9-18(19)20)32-6-5-14-7-15-11-29(12-16(15)8-14)13-23(24,25)26/h3-4,9-10,14-16,21,27,30H,2,5-8,11-13H2,1H3,(H,28,31)/t14?,15-,16+,21-/m0/s1
InChIKeyMXLKHTOSECBOMR-LHIKZTPXSA-N
MW453.51 g/mol
LogP4.17
Rot. Bonds8

About (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide

(2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide (PubChem CID 167467651) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide
PubChem CID167467651
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name(2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide
SMILESCC[C@H](O)C(=O)Nc1c[nH]c2ccc(OCCC3C[C@@H]4CN(CC(F)(F)F)C[C@@H]4C3)cc12
InChIInChI=1S/C23H30F3N3O3/c1-2-21(30)22(31)28-20-10-27-19-4-3-17(9-18(19)20)32-6-5-14-7-15-11-29(12-16(15)8-14)13-23(24,25)26/h3-4,9-10,14-16,21,27,30H,2,5-8,11-13H2,1H3,(H,28,31)/t14?,15-,16+,21-/m0/s1
InChIKeyMXLKHTOSECBOMR-LHIKZTPXSA-N
XLogP4.17
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide with MolForge

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Related Compounds

(2R)-N-[5-[2-[(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide
CID 170059801
N-[5-[2-[(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 167467705
N-[5-[2-[(3aS,6aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-1,3-thiazole-4-carboxamide
CID 168986869
1-(2,2,2-trifluoroethyl)-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167468292
N-[5-[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropoxy]-1H-indol-3-yl]acetamide
CID 167467458
1-(2,2-difluoroethyl)-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167468236
N-[5-[[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxymethyl]-1H-indol-3-yl]acetamide
CID 167468036
3-methyl-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 167467588
N-(5-ethoxy-1H-indol-3-yl)-6-fluoro-6-methylbicyclo[3.1.0]hexane-3-carboxamide
CID 168986857
trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide
CID 167467793
1-(2,2-difluoroethyl)-3-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167467668
2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide
CID 167467986

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide?
The IUPAC name of (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide (CID 167467651) is (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide.
What is the SMILES notation for (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide?
The canonical SMILES for (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide is CC[C@H](O)C(=O)Nc1c[nH]c2ccc(OCCC3C[C@@H]4CN(CC(F)(F)F)C[C@@H]4C3)cc12.
What is the InChIKey of (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide?
The InChIKey is MXLKHTOSECBOMR-LHIKZTPXSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-2-21(30)22(31)28-20-10-27-19-4-3-17(9-18(19)20)32-6-5-14-7-15-11-29(12-16(15)8-14)13-23(24,25)26/h3-4,9-10,14-16,21,27,30H,2,5-8,11-13H2,1H3,(H,28,31)/t14?,15-,16+,21-/m0/s1.
What are the key properties of (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide?
(2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide has a molecular weight of 453.51 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-[(3aR,6aS)-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethoxy]-1H-indol-3-yl]-2-hydroxybutanamide is sourced from PubChem (CID 167467651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).