4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide

C34H41N3O5 — CID 67560385

IUPAC4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C34H41N3O5/c1-40-28-22-25(23-29(41-2)30(28)42-3)31(38)37-21-17-33(24-37,26-10-6-4-7-11-26)14-20-36-32(39)34(15-18-35-19-16-34)27-12-8-5-9-13-27/h4-13,22-23,35H,14-21,24H2,1-3H3,(H,36,39)
InChIKeyIDLNARFYECGROB-UHFFFAOYSA-N
MW571.72 g/mol
LogP4.32
Rot. Bonds10

About 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide

4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 67560385) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
PubChem CID67560385
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Name4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C34H41N3O5/c1-40-28-22-25(23-29(41-2)30(28)42-3)31(38)37-21-17-33(24-37,26-10-6-4-7-11-26)14-20-36-32(39)34(15-18-35-19-16-34)27-12-8-5-9-13-27/h4-13,22-23,35H,14-21,24H2,1-3H3,(H,36,39)
InChIKeyIDLNARFYECGROB-UHFFFAOYSA-N
XLogP4.32
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide (CID 67560385) is 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide is COc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is IDLNARFYECGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-40-28-22-25(23-29(41-2)30(28)42-3)31(38)37-21-17-33(24-37,26-10-6-4-7-11-26)14-20-36-32(39)34(15-18-35-19-16-34)27-12-8-5-9-13-27/h4-13,22-23,35H,14-21,24H2,1-3H3,(H,36,39).
What are the key properties of 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide?
4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 571.72 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 67560385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).