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-methyl-3H-benzimidazole-5-carboxamide

C33H37FN4O3 — CID 90243089

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-methyl-3H-benzimidazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc(C)[nH]c5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H37FN4O3/c1-4-40-30-16-21(17-31(41-5-2)32(30)22-6-9-24(34)10-7-22)19-38-15-14-25-26(12-13-29(25)38)37-33(39)23-8-11-27-28(18-23)36-20(3)35-27/h6-11,16-18,25-26,29H,4-5,12-15,19H2,1-3H3,(H,35,36)(H,37,39)/t25-,26?,29+/m0/s1
InChIKeyBXRAPFPWEFHBHZ-GXMVQEQZSA-N
MW556.68 g/mol
LogP6.26
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]-2-methyl-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-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 90243089) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 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-methyl-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-methyl-3H-benzimidazole-5-carboxamide
PubChem CID90243089
Molecular FormulaC33H37FN4O3
Molecular Weight556.68 g/mol
Exact Mass556.28
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-methyl-3H-benzimidazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc(C)[nH]c5c4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H37FN4O3/c1-4-40-30-16-21(17-31(41-5-2)32(30)22-6-9-24(34)10-7-22)19-38-15-14-25-26(12-13-29(25)38)37-33(39)23-8-11-27-28(18-23)36-20(3)35-27/h6-11,16-18,25-26,29H,4-5,12-15,19H2,1-3H3,(H,35,36)(H,37,39)/t25-,26?,29+/m0/s1
InChIKeyBXRAPFPWEFHBHZ-GXMVQEQZSA-N
XLogP6.26
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 56.26
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]-2-methyl-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-methyl-3H-benzimidazole-5-carboxamide (CID 90243089) 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-methyl-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-methyl-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-methyl-3H-benzimidazole-5-carboxamide is CCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5nc(C)[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-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is BXRAPFPWEFHBHZ-GXMVQEQZSA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-4-40-30-16-21(17-31(41-5-2)32(30)22-6-9-24(34)10-7-22)19-38-15-14-25-26(12-13-29(25)38)37-33(39)23-8-11-27-28(18-23)36-20(3)35-27/h6-11,16-18,25-26,29H,4-5,12-15,19H2,1-3H3,(H,35,36)(H,37,39)/t25-,26?,29+/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-methyl-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-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 556.68 g/mol, XLogP of 6.26, 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]-2-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90243089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).