N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide

C25H22F4N2O3S — CID 70663579

IUPACN-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1cc(C)ncc1N(C)C(=O)c1cc(SC2COC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F4N2O3S/c1-14-6-21(20-5-4-17(26)10-23(20)33-3)22(11-30-14)31(2)24(32)15-7-16(25(27,28)29)9-18(8-15)35-19-12-34-13-19/h4-11,19H,12-13H2,1-3H3
InChIKeyYVRMDMXGMBNKRS-UHFFFAOYSA-N
MW506.52 g/mol
LogP5.99
Rot. Bonds6

About N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide

N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide (PubChem CID 70663579) has the molecular formula C25H22F4N2O3S and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide
PubChem CID70663579
Molecular FormulaC25H22F4N2O3S
Molecular Weight506.52 g/mol
Exact Mass506.13
IUPAC NameN-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1cc(C)ncc1N(C)C(=O)c1cc(SC2COC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F4N2O3S/c1-14-6-21(20-5-4-17(26)10-23(20)33-3)22(11-30-14)31(2)24(32)15-7-16(25(27,28)29)9-18(8-15)35-19-12-34-13-19/h4-11,19H,12-13H2,1-3H3
InChIKeyYVRMDMXGMBNKRS-UHFFFAOYSA-N
XLogP5.99
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide (CID 70663579) is N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide is COc1cc(F)ccc1-c1cc(C)ncc1N(C)C(=O)c1cc(SC2COC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide?
The InChIKey is YVRMDMXGMBNKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O3S/c1-14-6-21(20-5-4-17(26)10-23(20)33-3)22(11-30-14)31(2)24(32)15-7-16(25(27,28)29)9-18(8-15)35-19-12-34-13-19/h4-11,19H,12-13H2,1-3H3.
What are the key properties of N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide?
N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide has a molecular weight of 506.52 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-3-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70663579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).