2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C30H28F7N3O3 — CID 87304884

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28F7N3O3/c1-16-7-20(31)5-6-23(16)24-12-26(40-14-22(42)11-21(40)15-41)38-13-25(24)39(4)27(43)28(2,3)17-8-18(29(32,33)34)10-19(9-17)30(35,36)37/h5-10,12-13,21,41H,11,14-15H2,1-4H3
InChIKeyACPKHOFTORRRHF-UHFFFAOYSA-N
MW611.56 g/mol
LogP6.31
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304884) has the molecular formula C30H28F7N3O3 and a molecular weight of 611.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID87304884
Molecular FormulaC30H28F7N3O3
Molecular Weight611.56 g/mol
Exact Mass611.20
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H28F7N3O3/c1-16-7-20(31)5-6-23(16)24-12-26(40-14-22(42)11-21(40)15-41)38-13-25(24)39(4)27(43)28(2,3)17-8-18(29(32,33)34)10-19(9-17)30(35,36)37/h5-10,12-13,21,41H,11,14-15H2,1-4H3
InChIKeyACPKHOFTORRRHF-UHFFFAOYSA-N
XLogP6.31
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride
CID 86642510
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87306136
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-fluoro-2-(hydroxymethyl)phenyl]-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304024
[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
CID 87304236
N-[6-(4-aminopiperidin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 86597679
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702
2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 67195413
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-formylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597690
N-[6-[(2S)-2-[(1S)-1-amino-2-oxopropyl]pyrrolidin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 174511526
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 58375767
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,3-dioxothiomorpholin-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 87992932

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304884) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is ACPKHOFTORRRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F7N3O3/c1-16-7-20(31)5-6-23(16)24-12-26(40-14-22(42)11-21(40)15-41)38-13-25(24)39(4)27(43)28(2,3)17-8-18(29(32,33)34)10-19(9-17)30(35,36)37/h5-10,12-13,21,41H,11,14-15H2,1-4H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 611.56 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).