N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide

C30H28F4N4O2 — CID 10120125

IUPACN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
SMILESN#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)C(=O)CN3CCCC3)cc2)c1
InChIInChI=1S/C30H28F4N4O2/c31-27-11-10-25(17-26(27)30(32,33)34)36-28(39)19-38(29(40)20-37-13-1-2-14-37)15-12-21-6-8-23(9-7-21)24-5-3-4-22(16-24)18-35/h3-11,16-17H,1-2,12-15,19-20H2,(H,36,39)
InChIKeyFGHGHKLAHJOGHT-UHFFFAOYSA-N
MW552.57 g/mol
LogP5.49
Rot. Bonds9

About N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide

N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 10120125) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
PubChem CID10120125
Molecular FormulaC30H28F4N4O2
Molecular Weight552.57 g/mol
Exact Mass552.21
IUPAC NameN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
SMILESN#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)C(=O)CN3CCCC3)cc2)c1
InChIInChI=1S/C30H28F4N4O2/c31-27-11-10-25(17-26(27)30(32,33)34)36-28(39)19-38(29(40)20-37-13-1-2-14-37)15-12-21-6-8-23(9-7-21)24-5-3-4-22(16-24)18-35/h3-11,16-17H,1-2,12-15,19-20H2,(H,36,39)
InChIKeyFGHGHKLAHJOGHT-UHFFFAOYSA-N
XLogP5.49
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
CID 10143421
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
CID 162578802
1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037234
2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide
CID 160806659
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 142154702
1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea
CID 59037420
1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037384
1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11786476
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037300
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 11260997
[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl] N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 20792830

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide (CID 10120125) is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide is N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)C(=O)CN3CCCC3)cc2)c1.
What is the InChIKey of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is FGHGHKLAHJOGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O2/c31-27-11-10-25(17-26(27)30(32,33)34)36-28(39)19-38(29(40)20-37-13-1-2-14-37)15-12-21-6-8-23(9-7-21)24-5-3-4-22(16-24)18-35/h3-11,16-17H,1-2,12-15,19-20H2,(H,36,39).
What are the key properties of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 552.57 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 10120125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).