3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide

C29H28F6N2O3 — CID 72539559

IUPAC3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C29H28F6N2O3/c1-20-13-14-37(18-20)26(38)36-19-27(17-21-7-3-2-4-8-21,22-9-5-11-24(15-22)39-28(30,31)32)23-10-6-12-25(16-23)40-29(33,34)35/h2-12,15-16,20H,13-14,17-19H2,1H3,(H,36,38)
InChIKeyDBGQZAJUAZRFNG-UHFFFAOYSA-N
MW566.54 g/mol
LogP7.06
Rot. Bonds8

About 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide

3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide (PubChem CID 72539559) has the molecular formula C29H28F6N2O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
PubChem CID72539559
Molecular FormulaC29H28F6N2O3
Molecular Weight566.54 g/mol
Exact Mass566.20
IUPAC Name3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C29H28F6N2O3/c1-20-13-14-37(18-20)26(38)36-19-27(17-21-7-3-2-4-8-21,22-9-5-11-24(15-22)39-28(30,31)32)23-10-6-12-25(16-23)40-29(33,34)35/h2-12,15-16,20H,13-14,17-19H2,1H3,(H,36,38)
InChIKeyDBGQZAJUAZRFNG-UHFFFAOYSA-N
XLogP7.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-methoxyethyl)-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
CID 143689230
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651
3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
3-methoxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192939
1-[(3R)-2-oxooxolan-3-yl]-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192897
1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 72539575
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 59541248
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 24952899

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide (CID 72539559) is 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide is CC1CCN(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide?
The InChIKey is DBGQZAJUAZRFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N2O3/c1-20-13-14-37(18-20)26(38)36-19-27(17-21-7-3-2-4-8-21,22-9-5-11-24(15-22)39-28(30,31)32)23-10-6-12-25(16-23)40-29(33,34)35/h2-12,15-16,20H,13-14,17-19H2,1H3,(H,36,38).
What are the key properties of 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide?
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide has a molecular weight of 566.54 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 72539559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).