[3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate

C30H31F4NO5S — CID 144582199

IUPAC[3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(CCCC1C=C(OS(=O)(=O)C(F)(F)F)c2ccccc2C1)Cc1ccc(F)c2ccccc12
InChIInChI=1S/C30H31F4NO5S/c1-29(2,3)39-28(36)35(19-22-14-15-26(31)25-13-7-6-11-23(22)25)16-8-9-20-17-21-10-4-5-12-24(21)27(18-20)40-41(37,38)30(32,33)34/h4-7,10-15,18,20H,8-9,16-17,19H2,1-3H3
InChIKeyDNFFUAMMDKJQKV-UHFFFAOYSA-N
MW593.64 g/mol
LogP7.58
Rot. Bonds8

About [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate

[3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 144582199) has the molecular formula C30H31F4NO5S and a molecular weight of 593.64 g/mol. Its IUPAC name is [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
PubChem CID144582199
Molecular FormulaC30H31F4NO5S
Molecular Weight593.64 g/mol
Exact Mass593.19
IUPAC Name[3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(CCCC1C=C(OS(=O)(=O)C(F)(F)F)c2ccccc2C1)Cc1ccc(F)c2ccccc12
InChIInChI=1S/C30H31F4NO5S/c1-29(2,3)39-28(36)35(19-22-14-15-26(31)25-13-7-6-11-23(22)25)16-8-9-20-17-21-10-4-5-12-24(21)27(18-20)40-41(37,38)30(32,33)34/h4-7,10-15,18,20H,8-9,16-17,19H2,1-3H3
InChIKeyDNFFUAMMDKJQKV-UHFFFAOYSA-N
XLogP7.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 57.58
H-Bond Donors ≤ 50
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

[(3R)-3-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
CID 118333101
tert-butyl N-[(4-bromonaphthalen-1-yl)methyl]-N-(cyclopropylmethyl)carbamate
CID 171127333
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
tert-butyl N-[3-[4-(3,4-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]propyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 138714660
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
3-[(5-fluoro-1H-indol-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid
CID 151491634
tert-butyl N-[[2-[(2,5-difluorobenzoyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 55700706
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate (CID 144582199) is [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N(CCCC1C=C(OS(=O)(=O)C(F)(F)F)c2ccccc2C1)Cc1ccc(F)c2ccccc12.
What is the InChIKey of [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is DNFFUAMMDKJQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4NO5S/c1-29(2,3)39-28(36)35(19-22-14-15-26(31)25-13-7-6-11-23(22)25)16-8-9-20-17-21-10-4-5-12-24(21)27(18-20)40-41(37,38)30(32,33)34/h4-7,10-15,18,20H,8-9,16-17,19H2,1-3H3.
What are the key properties of [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
[3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 593.64 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(4-fluoronaphthalen-1-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 144582199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).