[(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate

C26H29F4NO6S — CID 118333101

IUPAC[(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCOc1cc([C@@H](C)N(C[C@H]2C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3C2)C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C26H29F4NO6S/c1-16(18-10-11-21(27)23(14-18)35-5)31(24(32)36-25(2,3)4)15-17-12-19-8-6-7-9-20(19)22(13-17)37-38(33,34)26(28,29)30/h6-11,13-14,16-17H,12,15H2,1-5H3/t16-,17-/m1/s1
InChIKeyRVUCNLFJCQIJAP-IAGOWNOFSA-N
MW559.58 g/mol
LogP6.21
Rot. Bonds7

About [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate

[(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 118333101) has the molecular formula C26H29F4NO6S and a molecular weight of 559.58 g/mol. Its IUPAC name is [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
PubChem CID118333101
Molecular FormulaC26H29F4NO6S
Molecular Weight559.58 g/mol
Exact Mass559.17
IUPAC Name[(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCOc1cc([C@@H](C)N(C[C@H]2C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3C2)C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C26H29F4NO6S/c1-16(18-10-11-21(27)23(14-18)35-5)31(24(32)36-25(2,3)4)15-17-12-19-8-6-7-9-20(19)22(13-17)37-38(33,34)26(28,29)30/h6-11,13-14,16-17H,12,15H2,1-5H3/t16-,17-/m1/s1
InChIKeyRVUCNLFJCQIJAP-IAGOWNOFSA-N
XLogP6.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
CID 144582199
3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid
CID 123585109
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate
CID 168511317
tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate
CID 59803154
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
3-[3-(2-fluorophenyl)-4-methoxyphenyl]butanoic acid
CID 82543265
3-[4-fluoro-3-(2-methoxyphenyl)phenyl]butanoic acid
CID 82543204
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenoxy)propanoic acid
CID 170896953
tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
CID 158354127
[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate
CID 10545321

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate (CID 118333101) is [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate is COc1cc([C@@H](C)N(C[C@H]2C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3C2)C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is RVUCNLFJCQIJAP-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H29F4NO6S/c1-16(18-10-11-21(27)23(14-18)35-5)31(24(32)36-25(2,3)4)15-17-12-19-8-6-7-9-20(19)22(13-17)37-38(33,34)26(28,29)30/h6-11,13-14,16-17H,12,15H2,1-5H3/t16-,17-/m1/s1.
What are the key properties of [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
[(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 559.58 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118333101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).