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]-1-propan-2-ylbenzotriazole-5-carboxamide

C34H40FN5O3 — CID 90243082

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]-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5c(c4)nnn5C(C)C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C34H40FN5O3/c1-5-42-31-17-22(18-32(43-6-2)33(31)23-7-10-25(35)11-8-23)20-39-16-15-26-27(12-14-29(26)39)36-34(41)24-9-13-30-28(19-24)37-38-40(30)21(3)4/h7-11,13,17-19,21,26-27,29H,5-6,12,14-16,20H2,1-4H3,(H,36,41)/t26-,27?,29+/m0/s1
InChIKeyZUQZFMQUTQVFTQ-FOPXBJIPSA-N
MW585.72 g/mol
LogP6.40
Rot. Bonds10

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]-1-propan-2-ylbenzotriazole-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]-1-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 90243082) has the molecular formula C34H40FN5O3 and a molecular weight of 585.72 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]-1-propan-2-ylbenzotriazole-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]-1-propan-2-ylbenzotriazole-5-carboxamide
PubChem CID90243082
Molecular FormulaC34H40FN5O3
Molecular Weight585.72 g/mol
Exact Mass585.31
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]-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5c(c4)nnn5C(C)C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C34H40FN5O3/c1-5-42-31-17-22(18-32(43-6-2)33(31)23-7-10-25(35)11-8-23)20-39-16-15-26-27(12-14-29(26)39)36-34(41)24-9-13-30-28(19-24)37-38-40(30)21(3)4/h7-11,13,17-19,21,26-27,29H,5-6,12,14-16,20H2,1-4H3,(H,36,41)/t26-,27?,29+/m0/s1
InChIKeyZUQZFMQUTQVFTQ-FOPXBJIPSA-N
XLogP6.40
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-1-propan-2-ylbenzotriazole-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]-1-propan-2-ylbenzotriazole-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]-1-propan-2-ylbenzotriazole-5-carboxamide (CID 90243082) 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]-1-propan-2-ylbenzotriazole-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]-1-propan-2-ylbenzotriazole-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]-1-propan-2-ylbenzotriazole-5-carboxamide is CCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5c(c4)nnn5C(C)C)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]-1-propan-2-ylbenzotriazole-5-carboxamide?
The InChIKey is ZUQZFMQUTQVFTQ-FOPXBJIPSA-N. The full InChI is InChI=1S/C34H40FN5O3/c1-5-42-31-17-22(18-32(43-6-2)33(31)23-7-10-25(35)11-8-23)20-39-16-15-26-27(12-14-29(26)39)36-34(41)24-9-13-30-28(19-24)37-38-40(30)21(3)4/h7-11,13,17-19,21,26-27,29H,5-6,12,14-16,20H2,1-4H3,(H,36,41)/t26-,27?,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]-1-propan-2-ylbenzotriazole-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]-1-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 585.72 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 90243082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).