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]-3H-benzimidazole-5-carboxamide

C32H35FN4O3 — CID 90243067

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]-3H-benzimidazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc[nH]c5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H35FN4O3/c1-3-39-29-15-20(16-30(40-4-2)31(29)21-5-8-23(33)9-6-21)18-37-14-13-24-25(11-12-28(24)37)36-32(38)22-7-10-26-27(17-22)35-19-34-26/h5-10,15-17,19,24-25,28H,3-4,11-14,18H2,1-2H3,(H,34,35)(H,36,38)/t24-,25?,28+/m0/s1
InChIKeyGHMDOALGZUQDHS-LCPJZUPGSA-N
MW542.66 g/mol
LogP5.95
Rot. Bonds9

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]-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]-3H-benzimidazole-5-carboxamide (PubChem CID 90243067) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 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]-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]-3H-benzimidazole-5-carboxamide
PubChem CID90243067
Molecular FormulaC32H35FN4O3
Molecular Weight542.66 g/mol
Exact Mass542.27
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]-3H-benzimidazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc[nH]c5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H35FN4O3/c1-3-39-29-15-20(16-30(40-4-2)31(29)21-5-8-23(33)9-6-21)18-37-14-13-24-25(11-12-28(24)37)36-32(38)22-7-10-26-27(17-22)35-19-34-26/h5-10,15-17,19,24-25,28H,3-4,11-14,18H2,1-2H3,(H,34,35)(H,36,38)/t24-,25?,28+/m0/s1
InChIKeyGHMDOALGZUQDHS-LCPJZUPGSA-N
XLogP5.95
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-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]-3H-benzimidazole-5-carboxamide (CID 90243067) 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]-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]-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]-3H-benzimidazole-5-carboxamide is CCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc[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]-3H-benzimidazole-5-carboxamide?
The InChIKey is GHMDOALGZUQDHS-LCPJZUPGSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-3-39-29-15-20(16-30(40-4-2)31(29)21-5-8-23(33)9-6-21)18-37-14-13-24-25(11-12-28(24)37)36-32(38)22-7-10-26-27(17-22)35-19-34-26/h5-10,15-17,19,24-25,28H,3-4,11-14,18H2,1-2H3,(H,34,35)(H,36,38)/t24-,25?,28+/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]-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]-3H-benzimidazole-5-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90243067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).