[(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate

C36H39F3N6O11 — CID 159234540

IUPAC[(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate
SMILESCCc1ccc([C@H](CC(F)(F)F)OC(=O)NCCNC(=O)c2cccc(=O)n2O)cc1.O=C(NCCNC(=O)c1cccc(=O)n1O)OCc1ccc(O)cc1
InChIInChI=1S/C20H22F3N3O5.C16H17N3O6/c1-2-13-6-8-14(9-7-13)16(12-20(21,22)23)31-19(29)25-11-10-24-18(28)15-4-3-5-17(27)26(15)30;20-12-6-4-11(5-7-12)10-25-16(23)18-9-8-17-15(22)13-2-1-3-14(21)19(13)24/h3-9,16,30H,2,10-12H2,1H3,(H,24,28)(H,25,29);1-7,20,24H,8-10H2,(H,17,22)(H,18,23)/t16-;/m0./s1
InChIKeyKTHRIJULUBRKFZ-NTISSMGPSA-N
MW788.73 g/mol
LogP3.25
Rot. Bonds14

About [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate

[(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate (PubChem CID 159234540) has the molecular formula C36H39F3N6O11 and a molecular weight of 788.73 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate
PubChem CID159234540
Molecular FormulaC36H39F3N6O11
Molecular Weight788.73 g/mol
Exact Mass788.26
IUPAC Name[(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate
SMILESCCc1ccc([C@H](CC(F)(F)F)OC(=O)NCCNC(=O)c2cccc(=O)n2O)cc1.O=C(NCCNC(=O)c1cccc(=O)n1O)OCc1ccc(O)cc1
InChIInChI=1S/C20H22F3N3O5.C16H17N3O6/c1-2-13-6-8-14(9-7-13)16(12-20(21,22)23)31-19(29)25-11-10-24-18(28)15-4-3-5-17(27)26(15)30;20-12-6-4-11(5-7-12)10-25-16(23)18-9-8-17-15(22)13-2-1-3-14(21)19(13)24/h3-9,16,30H,2,10-12H2,1H3,(H,24,28)(H,25,29);1-7,20,24H,8-10H2,(H,17,22)(H,18,23)/t16-;/m0./s1
InChIKeyKTHRIJULUBRKFZ-NTISSMGPSA-N
XLogP3.25
TPSA239.55 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.73
LogP ≤ 53.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate
CID 59585193
benzyl N-[2-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 60596157
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
2-[(4-ethylphenyl)methoxycarbonylamino]acetic acid
CID 95452896
benzyl N-[2-[(3-propan-2-ylbenzoyl)amino]ethyl]carbamate
CID 159867528
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride
CID 70268668
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate
CID 75530523

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate?
The IUPAC name of [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate (CID 159234540) is [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate is CCc1ccc([C@H](CC(F)(F)F)OC(=O)NCCNC(=O)c2cccc(=O)n2O)cc1.O=C(NCCNC(=O)c1cccc(=O)n1O)OCc1ccc(O)cc1.
What is the InChIKey of [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate?
The InChIKey is KTHRIJULUBRKFZ-NTISSMGPSA-N. The full InChI is InChI=1S/C20H22F3N3O5.C16H17N3O6/c1-2-13-6-8-14(9-7-13)16(12-20(21,22)23)31-19(29)25-11-10-24-18(28)15-4-3-5-17(27)26(15)30;20-12-6-4-11(5-7-12)10-25-16(23)18-9-8-17-15(22)13-2-1-3-14(21)19(13)24/h3-9,16,30H,2,10-12H2,1H3,(H,24,28)(H,25,29);1-7,20,24H,8-10H2,(H,17,22)(H,18,23)/t16-;/m0./s1.
What are the key properties of [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate?
[(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate has a molecular weight of 788.73 g/mol, XLogP of 3.25, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 159234540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).