1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

C22H22F3N3O6S — CID 170637773

IUPAC1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
SMILESCC(OC(=O)N1CCc2[nH]c(=O)c(C(=O)NC/C=C/S(=O)(=O)c3ccccc3)cc2C1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O6S/c1-14(22(23,24)25)34-21(31)28-10-8-18-15(13-28)12-17(20(30)27-18)19(29)26-9-5-11-35(32,33)16-6-3-2-4-7-16/h2-7,11-12,14H,8-10,13H2,1H3,(H,26,29)(H,27,30)/b11-5+
InChIKeyJCBACKFWVDGDMY-VZUCSPMQSA-N
MW513.49 g/mol
LogP2.54
Rot. Bonds6

About 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (PubChem CID 170637773) has the molecular formula C22H22F3N3O6S and a molecular weight of 513.49 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
PubChem CID170637773
Molecular FormulaC22H22F3N3O6S
Molecular Weight513.49 g/mol
Exact Mass513.12
IUPAC Name1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
SMILESCC(OC(=O)N1CCc2[nH]c(=O)c(C(=O)NC/C=C/S(=O)(=O)c3ccccc3)cc2C1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O6S/c1-14(22(23,24)25)34-21(31)28-10-8-18-15(13-28)12-17(20(30)27-18)19(29)26-9-5-11-35(32,33)16-6-3-2-4-7-16/h2-7,11-12,14H,8-10,13H2,1H3,(H,26,29)(H,27,30)/b11-5+
InChIKeyJCBACKFWVDGDMY-VZUCSPMQSA-N
XLogP2.54
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (CID 170637773) is 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate is CC(OC(=O)N1CCc2[nH]c(=O)c(C(=O)NC/C=C/S(=O)(=O)c3ccccc3)cc2C1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is JCBACKFWVDGDMY-VZUCSPMQSA-N. The full InChI is InChI=1S/C22H22F3N3O6S/c1-14(22(23,24)25)34-21(31)28-10-8-18-15(13-28)12-17(20(30)27-18)19(29)26-9-5-11-35(32,33)16-6-3-2-4-7-16/h2-7,11-12,14H,8-10,13H2,1H3,(H,26,29)(H,27,30)/b11-5+.
What are the key properties of 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 513.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 3-[[(E)-3-(benzenesulfonyl)prop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 170637773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).