1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one

C36H42F3NO3 — CID 54486596

IUPAC1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(CN(Cc2ccc(C(=O)C(C)(C)C)cc2F)Cc2ccc(C(=O)C(C)(C)C)cc2F)c(F)c1
InChIInChI=1S/C36H42F3NO3/c1-34(2,3)31(41)22-10-13-25(28(37)16-22)19-40(20-26-14-11-23(17-29(26)38)32(42)35(4,5)6)21-27-15-12-24(18-30(27)39)33(43)36(7,8)9/h10-18H,19-21H2,1-9H3
InChIKeyXSTDLTHILBAYCP-UHFFFAOYSA-N
MW593.73 g/mol
LogP8.99
Rot. Bonds9

About 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one

1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one (PubChem CID 54486596) has the molecular formula C36H42F3NO3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one
PubChem CID54486596
Molecular FormulaC36H42F3NO3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Name1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(CN(Cc2ccc(C(=O)C(C)(C)C)cc2F)Cc2ccc(C(=O)C(C)(C)C)cc2F)c(F)c1
InChIInChI=1S/C36H42F3NO3/c1-34(2,3)31(41)22-10-13-25(28(37)16-22)19-40(20-26-14-11-23(17-29(26)38)32(42)35(4,5)6)21-27-15-12-24(18-30(27)39)33(43)36(7,8)9/h10-18H,19-21H2,1-9H3
InChIKeyXSTDLTHILBAYCP-UHFFFAOYSA-N
XLogP8.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid
CID 54413653
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 24724073
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzamide
CID 62021395
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid
CID 54332575
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 60725238
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
4-(bromomethyl)-3-fluoro-N,N-dimethylbenzamide
CID 135152216
[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl-methylcarbamic acid
CID 87890157
1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 157458638

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one (CID 54486596) is 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(CN(Cc2ccc(C(=O)C(C)(C)C)cc2F)Cc2ccc(C(=O)C(C)(C)C)cc2F)c(F)c1.
What is the InChIKey of 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one?
The InChIKey is XSTDLTHILBAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3NO3/c1-34(2,3)31(41)22-10-13-25(28(37)16-22)19-40(20-26-14-11-23(17-29(26)38)32(42)35(4,5)6)21-27-15-12-24(18-30(27)39)33(43)36(7,8)9/h10-18H,19-21H2,1-9H3.
What are the key properties of 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one?
1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one has a molecular weight of 593.73 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 54486596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).