(2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one

C17H15F3N2O3S — CID 122630638

IUPAC(2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one
SMILESCc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)CC2=O
InChIInChI=1S/C17H15F3N2O3S/c1-10-6-14-16(21-9-10)15(23)7-11(2)22(14)26(24,25)13-5-3-4-12(8-13)17(18,19)20/h3-6,8-9,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyJNBFRGPXMHSBLB-NSHDSACASA-N
MW384.38 g/mol
LogP3.58
Rot. Bonds2

About (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one

(2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one (PubChem CID 122630638) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one.

Molecular Properties

Compound Name(2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one
PubChem CID122630638
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name(2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one
SMILESCc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)CC2=O
InChIInChI=1S/C17H15F3N2O3S/c1-10-6-14-16(21-9-10)15(23)7-11(2)22(14)26(24,25)13-5-3-4-12(8-13)17(18,19)20/h3-6,8-9,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyJNBFRGPXMHSBLB-NSHDSACASA-N
XLogP3.58
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one?
The IUPAC name of (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one (CID 122630638) is (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one.
What is the SMILES notation for (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one?
The canonical SMILES for (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one is Cc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)CC2=O.
What is the InChIKey of (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one?
The InChIKey is JNBFRGPXMHSBLB-NSHDSACASA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-10-6-14-16(21-9-10)15(23)7-11(2)22(14)26(24,25)13-5-3-4-12(8-13)17(18,19)20/h3-6,8-9,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one?
(2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one has a molecular weight of 384.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one is sourced from PubChem (CID 122630638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).