[8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C23H25ClF3NO5S — CID 57467204

IUPAC[8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClF3NO5S/c1-22(2,3)32-21(29)28-20-11-7-15-6-10-17(33-34(30,31)23(25,26)27)13-18(15)19(20)12-14-4-8-16(24)9-5-14/h4-6,8-10,13,19-20H,7,11-12H2,1-3H3,(H,28,29)
InChIKeyFNLVBNZJVDIQAF-UHFFFAOYSA-N
MW519.97 g/mol
LogP5.73
Rot. Bonds5

About [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 57467204) has the molecular formula C23H25ClF3NO5S and a molecular weight of 519.97 g/mol. Its IUPAC name is [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID57467204
Molecular FormulaC23H25ClF3NO5S
Molecular Weight519.97 g/mol
Exact Mass519.11
IUPAC Name[8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClF3NO5S/c1-22(2,3)32-21(29)28-20-11-7-15-6-10-17(33-34(30,31)23(25,26)27)13-18(15)19(20)12-14-4-8-16(24)9-5-14/h4-6,8-10,13,19-20H,7,11-12H2,1-3H3,(H,28,29)
InChIKeyFNLVBNZJVDIQAF-UHFFFAOYSA-N
XLogP5.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.97
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

8-(3,4-Dichlorobenzyl)-7-[(ethoxycarbonyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 46870536
tert-Butyl[1-(4-chlorobenzyl)-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57467212
(2R)2-tertbutoxycarbonylamino-7-trifluoromethanesulfonyloxy-tetraline
CID 18651770
(S)-2-(tert-butoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-7-yl trifluoromethanesulfonate
CID 18651771
7-[(Tert-butoxycarbonyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 23286101
7-[(tert-Butoxycarbonyl)amino]-8-(3,4-dichlorobenzyl)-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 57467209
[1-[(4-Chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 57471199
8-(3-Chlorobenzyl)-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 57476723
trifluoro-methanesulfonic acid 5 (R)-tert-butoxycarbonylamino-5,6,7,8-tetrahydro-naphthalen-2-yl ester
CID 58597266
Trifluoromethanesulfonic acid 5-tert-butoxycarbonylamino-5,6,7,8-tetrahydronaphthalen-2-yl ester
CID 59486439
(7S)-7-[[(benzyloxy)carbonyl]amino]-5,6,7,8-tetrahydro-2-naphthalenyl trifluoromethanesulfonate
CID 86597724
(7S)-7-[N-(tert-butoxycarbonyl)-N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydro-2-naphthalenyl trifluoromethanesulfonate
CID 86597725

Frequently Asked Questions

What is the IUPAC name of [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 57467204) is [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1ccc(Cl)cc1.
What is the InChIKey of [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is FNLVBNZJVDIQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3NO5S/c1-22(2,3)32-21(29)28-20-11-7-15-6-10-17(33-34(30,31)23(25,26)27)13-18(15)19(20)12-14-4-8-16(24)9-5-14/h4-6,8-10,13,19-20H,7,11-12H2,1-3H3,(H,28,29).
What are the key properties of [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 519.97 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57467204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).