N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide

C24H23F3N4O4S — CID 90442628

IUPACN-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cc1-c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C24H23F3N4O4S/c1-15-21(16-3-4-28-22(11-16)31-5-7-35-8-6-31)13-19(14-29-15)30-23(32)17-9-18(24(25,26)27)12-20(10-17)36(2,33)34/h3-4,9-14H,5-8H2,1-2H3,(H,30,32)
InChIKeyKVWUPLZRKBYTGG-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.96
Rot. Bonds5

About N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide

N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 90442628) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID90442628
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC NameN-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cc1-c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C24H23F3N4O4S/c1-15-21(16-3-4-28-22(11-16)31-5-7-35-8-6-31)13-19(14-29-15)30-23(32)17-9-18(24(25,26)27)12-20(10-17)36(2,33)34/h3-4,9-14H,5-8H2,1-2H3,(H,30,32)
InChIKeyKVWUPLZRKBYTGG-UHFFFAOYSA-N
XLogP3.96
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 90442628) is N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)cc1-c1ccnc(N2CCOCC2)c1.
What is the InChIKey of N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is KVWUPLZRKBYTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c1-15-21(16-3-4-28-22(11-16)31-5-7-35-8-6-31)13-19(14-29-15)30-23(32)17-9-18(24(25,26)27)12-20(10-17)36(2,33)34/h3-4,9-14H,5-8H2,1-2H3,(H,30,32).
What are the key properties of N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 520.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90442628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).