4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide

C22H20F3N5O4S — CID 122633671

IUPAC4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
SMILESCNc1nc(S(C)(=O)=O)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C22H20F3N5O4S/c1-12-7-8-15(28-19(31)13-5-4-6-14(9-13)22(23,24)25)10-17(12)29-20(32)16-11-27-21(35(3,33)34)30-18(16)26-2/h4-11H,1-3H3,(H,28,31)(H,29,32)(H,26,27,30)
InChIKeyZYPGGIDFXIQGCZ-UHFFFAOYSA-N
MW507.49 g/mol
LogP3.75
Rot. Bonds6

About 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide

4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide (PubChem CID 122633671) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
PubChem CID122633671
Molecular FormulaC22H20F3N5O4S
Molecular Weight507.49 g/mol
Exact Mass507.12
IUPAC Name4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
SMILESCNc1nc(S(C)(=O)=O)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C22H20F3N5O4S/c1-12-7-8-15(28-19(31)13-5-4-6-14(9-13)22(23,24)25)10-17(12)29-20(32)16-11-27-21(35(3,33)34)30-18(16)26-2/h4-11H,1-3H3,(H,28,31)(H,29,32)(H,26,27,30)
InChIKeyZYPGGIDFXIQGCZ-UHFFFAOYSA-N
XLogP3.75
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 46542208
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
5-amino-1-(4-methoxyphenyl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-4-carboxamide
CID 86640865
4-anilino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53346071
N-[4-methyl-3-[7-methyl-2-(methylamino)-8-oxopyrido[3,4-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 158809590
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-morpholin-4-ylpropylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121914
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11569554
4-(cyclopropylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345848
N-[4-chloro-3-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 69287105
2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide
CID 122633872

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide (CID 122633671) is 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide is CNc1nc(S(C)(=O)=O)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide?
The InChIKey is ZYPGGIDFXIQGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-12-7-8-15(28-19(31)13-5-4-6-14(9-13)22(23,24)25)10-17(12)29-20(32)16-11-27-21(35(3,33)34)30-18(16)26-2/h4-11H,1-3H3,(H,28,31)(H,29,32)(H,26,27,30).
What are the key properties of 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide?
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 122633671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).