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-methylbenzotriazole-5-carboxamide

C32H36FN5O3 — CID 90243083

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-methylbenzotriazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H36FN5O3/c1-4-40-29-16-20(17-30(41-5-2)31(29)21-6-9-23(33)10-7-21)19-38-15-14-24-25(11-13-27(24)38)34-32(39)22-8-12-28-26(18-22)35-36-37(28)3/h6-10,12,16-18,24-25,27H,4-5,11,13-15,19H2,1-3H3,(H,34,39)/t24-,25?,27+/m0/s1
InChIKeyMVEUMBVKLSHVDY-RHXYESGPSA-N
MW557.67 g/mol
LogP5.35
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]-1-methylbenzotriazole-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-methylbenzotriazole-5-carboxamide (PubChem CID 90243083) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 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-methylbenzotriazole-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-methylbenzotriazole-5-carboxamide
PubChem CID90243083
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
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]-1-methylbenzotriazole-5-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H36FN5O3/c1-4-40-29-16-20(17-30(41-5-2)31(29)21-6-9-23(33)10-7-21)19-38-15-14-24-25(11-13-27(24)38)34-32(39)22-8-12-28-26(18-22)35-36-37(28)3/h6-10,12,16-18,24-25,27H,4-5,11,13-15,19H2,1-3H3,(H,34,39)/t24-,25?,27+/m0/s1
InChIKeyMVEUMBVKLSHVDY-RHXYESGPSA-N
XLogP5.35
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.35
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-methylbenzotriazole-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-methylbenzotriazole-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-methylbenzotriazole-5-carboxamide (CID 90243083) 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-methylbenzotriazole-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-methylbenzotriazole-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-methylbenzotriazole-5-carboxamide is CCOc1cc(CN2CC[C@H]3C(NC(=O)c4ccc5c(c4)nnn5C)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-methylbenzotriazole-5-carboxamide?
The InChIKey is MVEUMBVKLSHVDY-RHXYESGPSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-4-40-29-16-20(17-30(41-5-2)31(29)21-6-9-23(33)10-7-21)19-38-15-14-24-25(11-13-27(24)38)34-32(39)22-8-12-28-26(18-22)35-36-37(28)3/h6-10,12,16-18,24-25,27H,4-5,11,13-15,19H2,1-3H3,(H,34,39)/t24-,25?,27+/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-methylbenzotriazole-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-methylbenzotriazole-5-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 5.35, 9 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-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 90243083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).