N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C24H21F3N6O3S — CID 118392503

IUPACN-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CNS(C)(=O)=O)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C24H21F3N6O3S/c1-33-11-10-19(32-33)17-12-16(8-9-18(17)24(25,26)27)23(34)30-20-13-28-21(14-29-37(2,35)36)31-22(20)15-6-4-3-5-7-15/h3-13,29H,14H2,1-2H3,(H,30,34)
InChIKeyUFHNSHVCWHCSGT-UHFFFAOYSA-N
MW530.53 g/mol
LogP3.86
Rot. Bonds7

About N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392503) has the molecular formula C24H21F3N6O3S and a molecular weight of 530.53 g/mol. Its IUPAC name is N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392503
Molecular FormulaC24H21F3N6O3S
Molecular Weight530.53 g/mol
Exact Mass530.13
IUPAC NameN-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CNS(C)(=O)=O)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C24H21F3N6O3S/c1-33-11-10-19(32-33)17-12-16(8-9-18(17)24(25,26)27)23(34)30-20-13-28-21(14-29-37(2,35)36)31-22(20)15-6-4-3-5-7-15/h3-13,29H,14H2,1-2H3,(H,30,34)
InChIKeyUFHNSHVCWHCSGT-UHFFFAOYSA-N
XLogP3.86
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392503) is N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CNS(C)(=O)=O)nc3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is UFHNSHVCWHCSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S/c1-33-11-10-19(32-33)17-12-16(8-9-18(17)24(25,26)27)23(34)30-20-13-28-21(14-29-37(2,35)36)31-22(20)15-6-4-3-5-7-15/h3-13,29H,14H2,1-2H3,(H,30,34).
What are the key properties of N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 530.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methanesulfonamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).