N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide

C35H41FN4O4 — CID 90243090

IUPACN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc(CCCO)[nH]c5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C35H41FN4O4/c1-3-43-31-18-22(19-32(44-4-2)34(31)23-7-10-25(36)11-8-23)21-40-16-15-26-27(13-14-30(26)40)39-35(42)24-9-12-28-29(20-24)38-33(37-28)6-5-17-41/h7-12,18-20,26-27,30,41H,3-6,13-17,21H2,1-2H3,(H,37,38)(H,39,42)/t26-,27?,30+/m0/s1
InChIKeyHUQGMDNEMIQDJF-ODZNMXLQSA-N
MW600.74 g/mol
LogP5.87
Rot. Bonds12

About N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide

N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide (PubChem CID 90243090) has the molecular formula C35H41FN4O4 and a molecular weight of 600.74 g/mol. Its IUPAC name is N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide
PubChem CID90243090
Molecular FormulaC35H41FN4O4
Molecular Weight600.74 g/mol
Exact Mass600.31
IUPAC NameN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc(CCCO)[nH]c5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C35H41FN4O4/c1-3-43-31-18-22(19-32(44-4-2)34(31)23-7-10-25(36)11-8-23)21-40-16-15-26-27(13-14-30(26)40)39-35(42)24-9-12-28-29(20-24)38-33(37-28)6-5-17-41/h7-12,18-20,26-27,30,41H,3-6,13-17,21H2,1-2H3,(H,37,38)(H,39,42)/t26-,27?,30+/m0/s1
InChIKeyHUQGMDNEMIQDJF-ODZNMXLQSA-N
XLogP5.87
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide (CID 90243090) is N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide is CCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc(CCCO)[nH]c5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is HUQGMDNEMIQDJF-ODZNMXLQSA-N. The full InChI is InChI=1S/C35H41FN4O4/c1-3-43-31-18-22(19-32(44-4-2)34(31)23-7-10-25(36)11-8-23)21-40-16-15-26-27(13-14-30(26)40)39-35(42)24-9-12-28-29(20-24)38-33(37-28)6-5-17-41/h7-12,18-20,26-27,30,41H,3-6,13-17,21H2,1-2H3,(H,37,38)(H,39,42)/t26-,27?,30+/m0/s1.
What are the key properties of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide?
N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 600.74 g/mol, XLogP of 5.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-(3-hydroxypropyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90243090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).