benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate

C28H29F3N4O6S — CID 140747585

IUPACbenzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C28H29F3N4O6S/c1-27(2,3)41-26(37)33-20-14-24-23(32-15-20)13-21(34-25(36)40-17-18-8-5-4-6-9-18)16-35(24)42(38,39)22-11-7-10-19(12-22)28(29,30)31/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyKORSRAKOYPSPKA-UHFFFAOYSA-N
MW606.62 g/mol
LogP5.49
Rot. Bonds6

About benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate

benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 140747585) has the molecular formula C28H29F3N4O6S and a molecular weight of 606.62 g/mol. Its IUPAC name is benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
PubChem CID140747585
Molecular FormulaC28H29F3N4O6S
Molecular Weight606.62 g/mol
Exact Mass606.18
IUPAC Namebenzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C28H29F3N4O6S/c1-27(2,3)41-26(37)33-20-14-24-23(32-15-20)13-21(34-25(36)40-17-18-8-5-4-6-9-18)16-35(24)42(38,39)22-11-7-10-19(12-22)28(29,30)31/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyKORSRAKOYPSPKA-UHFFFAOYSA-N
XLogP5.49
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate (CID 140747585) is benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(NC(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is KORSRAKOYPSPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O6S/c1-27(2,3)41-26(37)33-20-14-24-23(32-15-20)13-21(34-25(36)40-17-18-8-5-4-6-9-18)16-35(24)42(38,39)22-11-7-10-19(12-22)28(29,30)31/h4-12,14-15,21H,13,16-17H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate?
benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 606.62 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 140747585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).