2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone

C32H35FN4O3 — CID 58408186

IUPAC2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
SMILESCCOc1cc(CN2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H35FN4O3/c1-4-40-31-16-20(15-30(39-3)32(31)21-5-9-24(33)10-6-21)19-37-14-13-25-22(7-11-27(25)37)18-29(38)23-8-12-28-26(17-23)34-35-36(28)2/h5-6,8-10,12,15-17,22,25,27H,4,7,11,13-14,18-19H2,1-3H3/t22?,25-,27+/m0/s1
InChIKeyMLNCGMSWEVSIBO-SNHWACLSSA-N
MW542.66 g/mol
LogP6.06
Rot. Bonds9

About 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone

2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone (PubChem CID 58408186) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
PubChem CID58408186
Molecular FormulaC32H35FN4O3
Molecular Weight542.66 g/mol
Exact Mass542.27
IUPAC Name2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
SMILESCCOc1cc(CN2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H35FN4O3/c1-4-40-31-16-20(15-30(39-3)32(31)21-5-9-24(33)10-6-21)19-37-14-13-25-22(7-11-27(25)37)18-29(38)23-8-12-28-26(17-23)34-35-36(28)2/h5-6,8-10,12,15-17,22,25,27H,4,7,11,13-14,18-19H2,1-3H3/t22?,25-,27+/m0/s1
InChIKeyMLNCGMSWEVSIBO-SNHWACLSSA-N
XLogP6.06
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone (CID 58408186) is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone is CCOc1cc(CN2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The InChIKey is MLNCGMSWEVSIBO-SNHWACLSSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-4-40-31-16-20(15-30(39-3)32(31)21-5-9-24(33)10-6-21)19-37-14-13-25-22(7-11-27(25)37)18-29(38)23-8-12-28-26(17-23)34-35-36(28)2/h5-6,8-10,12,15-17,22,25,27H,4,7,11,13-14,18-19H2,1-3H3/t22?,25-,27+/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone has a molecular weight of 542.66 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone is sourced from PubChem (CID 58408186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).