3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide

C19H20F3N3O4S — CID 118033551

IUPAC3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide
SMILESCc1cccc(S(=O)(=O)N2C[C@H](C)Oc3ncc(NC(=O)C(C)C(F)(F)F)cc32)c1
InChIInChI=1S/C19H20F3N3O4S/c1-11-5-4-6-15(7-11)30(27,28)25-10-12(2)29-18-16(25)8-14(9-23-18)24-17(26)13(3)19(20,21)22/h4-9,12-13H,10H2,1-3H3,(H,24,26)/t12-,13?/m0/s1
InChIKeySERHYMTYGQIYKA-UEWDXFNNSA-N
MW443.45 g/mol
LogP3.50
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide

3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide (PubChem CID 118033551) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide
PubChem CID118033551
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Name3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide
SMILESCc1cccc(S(=O)(=O)N2C[C@H](C)Oc3ncc(NC(=O)C(C)C(F)(F)F)cc32)c1
InChIInChI=1S/C19H20F3N3O4S/c1-11-5-4-6-15(7-11)30(27,28)25-10-12(2)29-18-16(25)8-14(9-23-18)24-17(26)13(3)19(20,21)22/h4-9,12-13H,10H2,1-3H3,(H,24,26)/t12-,13?/m0/s1
InChIKeySERHYMTYGQIYKA-UEWDXFNNSA-N
XLogP3.50
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide (CID 118033551) is 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide is Cc1cccc(S(=O)(=O)N2C[C@H](C)Oc3ncc(NC(=O)C(C)C(F)(F)F)cc32)c1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide?
The InChIKey is SERHYMTYGQIYKA-UEWDXFNNSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-11-5-4-6-15(7-11)30(27,28)25-10-12(2)29-18-16(25)8-14(9-23-18)24-17(26)13(3)19(20,21)22/h4-9,12-13H,10H2,1-3H3,(H,24,26)/t12-,13?/m0/s1.
What are the key properties of 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide?
3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide has a molecular weight of 443.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-N-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]propanamide is sourced from PubChem (CID 118033551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).