N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide

C24H23ClF4N4O — CID 118038367

IUPACN-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(-c2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)n1
InChIInChI=1S/C24H23ClF4N4O/c1-23(2,3)21(34)31-12-14-7-10-16(25)19(20(14)26)18-11-17(32-22(30-4)33-18)13-5-8-15(9-6-13)24(27,28)29/h5-11H,12H2,1-4H3,(H,31,34)(H,30,32,33)
InChIKeyFSGNFQZWJAJIOZ-UHFFFAOYSA-N
MW494.92 g/mol
LogP6.33
Rot. Bonds5

About N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 118038367) has the molecular formula C24H23ClF4N4O and a molecular weight of 494.92 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID118038367
Molecular FormulaC24H23ClF4N4O
Molecular Weight494.92 g/mol
Exact Mass494.15
IUPAC NameN-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(-c2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)n1
InChIInChI=1S/C24H23ClF4N4O/c1-23(2,3)21(34)31-12-14-7-10-16(25)19(20(14)26)18-11-17(32-22(30-4)33-18)13-5-8-15(9-6-13)24(27,28)29/h5-11H,12H2,1-4H3,(H,31,34)(H,30,32,33)
InChIKeyFSGNFQZWJAJIOZ-UHFFFAOYSA-N
XLogP6.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.92
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
CID 90019676
[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate
CID 88538964
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344807
6-(3,4-dichlorophenyl)-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 102716637
N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118039020
2-(4-chloro-3-fluorophenyl)-3,3,3-trifluoro-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxypropanamide
CID 58960044
N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
CID 123738967
N-[[4-chloro-2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301872
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide
CID 71569989
N-methyl-2-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80940706

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide (CID 118038367) is N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide is CNc1nc(-c2ccc(C(F)(F)F)cc2)cc(-c2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)n1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is FSGNFQZWJAJIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N4O/c1-23(2,3)21(34)31-12-14-7-10-16(25)19(20(14)26)18-11-17(32-22(30-4)33-18)13-5-8-15(9-6-13)24(27,28)29/h5-11H,12H2,1-4H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 494.92 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118038367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).