N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide

C29H38FN3O3 — CID 59558154

IUPACN-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CC[C@@H]4CN(CC5CCOC5)C[C@@H]43)c(F)c2)cc1
InChIInChI=1S/C29H38FN3O3/c1-3-4-14-36-25-8-5-22(6-9-25)29(34)31(2)24-7-10-27(26(30)16-24)33-13-11-23-18-32(19-28(23)33)17-21-12-15-35-20-21/h5-10,16,21,23,28H,3-4,11-15,17-20H2,1-2H3/t21?,23-,28+/m1/s1
InChIKeyUERNEPWLTKVMGE-NNCGZRGQSA-N
MW495.64 g/mol
LogP4.83
Rot. Bonds9

About N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide

N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide (PubChem CID 59558154) has the molecular formula C29H38FN3O3 and a molecular weight of 495.64 g/mol. Its IUPAC name is N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
PubChem CID59558154
Molecular FormulaC29H38FN3O3
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC NameN-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CC[C@@H]4CN(CC5CCOC5)C[C@@H]43)c(F)c2)cc1
InChIInChI=1S/C29H38FN3O3/c1-3-4-14-36-25-8-5-22(6-9-25)29(34)31(2)24-7-10-27(26(30)16-24)33-13-11-23-18-32(19-28(23)33)17-21-12-15-35-20-21/h5-10,16,21,23,28H,3-4,11-15,17-20H2,1-2H3/t21?,23-,28+/m1/s1
InChIKeyUERNEPWLTKVMGE-NNCGZRGQSA-N
XLogP4.83
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?
The IUPAC name of N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide (CID 59558154) is N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide.
What is the SMILES notation for N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?
The canonical SMILES for N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CC[C@@H]4CN(CC5CCOC5)C[C@@H]43)c(F)c2)cc1.
What is the InChIKey of N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?
The InChIKey is UERNEPWLTKVMGE-NNCGZRGQSA-N. The full InChI is InChI=1S/C29H38FN3O3/c1-3-4-14-36-25-8-5-22(6-9-25)29(34)31(2)24-7-10-27(26(30)16-24)33-13-11-23-18-32(19-28(23)33)17-21-12-15-35-20-21/h5-10,16,21,23,28H,3-4,11-15,17-20H2,1-2H3/t21?,23-,28+/m1/s1.
What are the key properties of N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide?
N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide has a molecular weight of 495.64 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,6aR)-5-(oxolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide is sourced from PubChem (CID 59558154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).