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

C25H25F3N4O4S — CID 90456502

IUPACN-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(CS(C)(=O)=O)c(N2CCOCC2)c1
InChIInChI=1S/C25H25F3N4O4S/c1-16-21(12-20(14-29-16)31-24(33)17-4-3-5-19(10-17)25(26,27)28)18-11-23(32-6-8-36-9-7-32)22(30-13-18)15-37(2,34)35/h3-5,10-14H,6-9,15H2,1-2H3,(H,31,33)
InChIKeyVQXOZZKSJPNFDD-UHFFFAOYSA-N
MW534.56 g/mol
LogP4.10
Rot. Bonds6

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

N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456502) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456502
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC NameN-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(CS(C)(=O)=O)c(N2CCOCC2)c1
InChIInChI=1S/C25H25F3N4O4S/c1-16-21(12-20(14-29-16)31-24(33)17-4-3-5-19(10-17)25(26,27)28)18-11-23(32-6-8-36-9-7-32)22(30-13-18)15-37(2,34)35/h3-5,10-14H,6-9,15H2,1-2H3,(H,31,33)
InChIKeyVQXOZZKSJPNFDD-UHFFFAOYSA-N
XLogP4.10
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.10
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-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456502) is N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(CS(C)(=O)=O)c(N2CCOCC2)c1.
What is the InChIKey of N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VQXOZZKSJPNFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-16-21(12-20(14-29-16)31-24(33)17-4-3-5-19(10-17)25(26,27)28)18-11-23(32-6-8-36-9-7-32)22(30-13-18)15-37(2,34)35/h3-5,10-14H,6-9,15H2,1-2H3,(H,31,33).
What are the key properties of N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[6-(methylsulfonylmethyl)-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).