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

C35H40F3N3O5 — CID 67562212

IUPAC1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
SMILESCCN1CCC(C(N)=O)(c2ccccc2)CC1C1(c2cccc(C(F)(F)F)c2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C35H40F3N3O5/c1-5-40-16-14-33(32(39)43,24-10-7-6-8-11-24)21-29(40)34(25-12-9-13-26(20-25)35(36,37)38)15-17-41(22-34)31(42)23-18-27(44-2)30(46-4)28(19-23)45-3/h6-13,18-20,29H,5,14-17,21-22H2,1-4H3,(H2,39,43)
InChIKeyQBLCIOAWESSTQZ-UHFFFAOYSA-N
MW639.72 g/mol
LogP5.42
Rot. Bonds9

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

1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide (PubChem CID 67562212) has the molecular formula C35H40F3N3O5 and a molecular weight of 639.72 g/mol. Its IUPAC name is 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
PubChem CID67562212
Molecular FormulaC35H40F3N3O5
Molecular Weight639.72 g/mol
Exact Mass639.29
IUPAC Name1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
SMILESCCN1CCC(C(N)=O)(c2ccccc2)CC1C1(c2cccc(C(F)(F)F)c2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C35H40F3N3O5/c1-5-40-16-14-33(32(39)43,24-10-7-6-8-11-24)21-29(40)34(25-12-9-13-26(20-25)35(36,37)38)15-17-41(22-34)31(42)23-18-27(44-2)30(46-4)28(19-23)45-3/h6-13,18-20,29H,5,14-17,21-22H2,1-4H3,(H2,39,43)
InChIKeyQBLCIOAWESSTQZ-UHFFFAOYSA-N
XLogP5.42
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide (CID 67562212) is 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide is CCN1CCC(C(N)=O)(c2ccccc2)CC1C1(c2cccc(C(F)(F)F)c2)CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)C1.
What is the InChIKey of 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide?
The InChIKey is QBLCIOAWESSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O5/c1-5-40-16-14-33(32(39)43,24-10-7-6-8-11-24)21-29(40)34(25-12-9-13-26(20-25)35(36,37)38)15-17-41(22-34)31(42)23-18-27(44-2)30(46-4)28(19-23)45-3/h6-13,18-20,29H,5,14-17,21-22H2,1-4H3,(H2,39,43).
What are the key properties of 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide?
1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide has a molecular weight of 639.72 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 67562212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).