2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide

C25H32F2N4O3 — CID 168927507

IUPAC2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide
SMILESC=C(Nc1ccc(NC(=O)NCCC(C)(C)F)cc1)c1c(C)cc(OCC(=O)N(C)C)cc1F
InChIInChI=1S/C25H32F2N4O3/c1-16-13-20(34-15-22(32)31(5)6)14-21(26)23(16)17(2)29-18-7-9-19(10-8-18)30-24(33)28-12-11-25(3,4)27/h7-10,13-14,29H,2,11-12,15H2,1,3-6H3,(H2,28,30,33)
InChIKeyQQFCUZBYRACYOM-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.94
Rot. Bonds10

About 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide

2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide (PubChem CID 168927507) has the molecular formula C25H32F2N4O3 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide
PubChem CID168927507
Molecular FormulaC25H32F2N4O3
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide
SMILESC=C(Nc1ccc(NC(=O)NCCC(C)(C)F)cc1)c1c(C)cc(OCC(=O)N(C)C)cc1F
InChIInChI=1S/C25H32F2N4O3/c1-16-13-20(34-15-22(32)31(5)6)14-21(26)23(16)17(2)29-18-7-9-19(10-8-18)30-24(33)28-12-11-25(3,4)27/h7-10,13-14,29H,2,11-12,15H2,1,3-6H3,(H2,28,30,33)
InChIKeyQQFCUZBYRACYOM-UHFFFAOYSA-N
XLogP4.94
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methylphenoxy)-N,N-dimethylacetamide
CID 107171377
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
CID 168927114
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3,3-dimethylbutanamide
CID 32943486
2-[4-(but-3-enylamino)-3-fluorophenoxy]-N,N-dimethylacetamide
CID 84584622
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
CID 168927083
butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea
CID 168927518
2-[3,5-bis(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 78760649
2-[3-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide
CID 56788768
1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034682
1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
CID 21361439
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419844
1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
CID 171419900

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide (CID 168927507) is 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide is C=C(Nc1ccc(NC(=O)NCCC(C)(C)F)cc1)c1c(C)cc(OCC(=O)N(C)C)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The InChIKey is QQFCUZBYRACYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O3/c1-16-13-20(34-15-22(32)31(5)6)14-21(26)23(16)17(2)29-18-7-9-19(10-8-18)30-24(33)28-12-11-25(3,4)27/h7-10,13-14,29H,2,11-12,15H2,1,3-6H3,(H2,28,30,33).
What are the key properties of 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide?
2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide has a molecular weight of 474.55 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[1-[4-[(3-fluoro-3-methylbutyl)carbamoylamino]anilino]ethenyl]-5-methylphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 168927507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).