(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

C27H34F3N3O2 — CID 170059801

IUPAC(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
SMILESO=C(Nc1c[nH]c2ccc(OCCC3C[C@@H]4CN(CC(F)(F)F)C[C@@H]4C3)cc12)[C@@H]1CCC2CC1C2
InChIInChI=1S/C27H34F3N3O2/c28-27(29,30)15-33-13-19-9-17(10-20(19)14-33)5-6-35-21-2-4-24-23(11-21)25(12-31-24)32-26(34)22-3-1-16-7-18(22)8-16/h2,4,11-12,16-20,22,31H,1,3,5-10,13-15H2,(H,32,34)/t16?,17?,18?,19-,20+,22-/m1/s1
InChIKeyHQVWELIHKOBTRU-WVJBXISRSA-N
MW489.58 g/mol
LogP5.83
Rot. Bonds7

About (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

(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 (PubChem CID 170059801) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170059801
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name(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
SMILESO=C(Nc1c[nH]c2ccc(OCCC3C[C@@H]4CN(CC(F)(F)F)C[C@@H]4C3)cc12)[C@@H]1CCC2CC1C2
InChIInChI=1S/C27H34F3N3O2/c28-27(29,30)15-33-13-19-9-17(10-20(19)14-33)5-6-35-21-2-4-24-23(11-21)25(12-31-24)32-26(34)22-3-1-16-7-18(22)8-16/h2,4,11-12,16-20,22,31H,1,3,5-10,13-15H2,(H,32,34)/t16?,17?,18?,19-,20+,22-/m1/s1
InChIKeyHQVWELIHKOBTRU-WVJBXISRSA-N
XLogP5.83
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(2R,4S)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[3.1.1]heptane-2-carboxamide
CID 170059461
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)-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167468236
3-methyl-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 167467588
N-[5-[[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxymethyl]-1H-indol-3-yl]acetamide
CID 167468036
4-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide
CID 170059611
N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclobutanecarboxamide
CID 167467692
N-[5-[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropoxy]-1H-indol-3-yl]acetamide
CID 167467458

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1c[nH]c2ccc(OCCC3C[C@@H]4CN(CC(F)(F)F)C[C@@H]4C3)cc12)[C@@H]1CCC2CC1C2.
What is the InChIKey of (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?
The InChIKey is HQVWELIHKOBTRU-WVJBXISRSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c28-27(29,30)15-33-13-19-9-17(10-20(19)14-33)5-6-35-21-2-4-24-23(11-21)25(12-31-24)32-26(34)22-3-1-16-7-18(22)8-16/h2,4,11-12,16-20,22,31H,1,3,5-10,13-15H2,(H,32,34)/t16?,17?,18?,19-,20+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170059801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).