sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate

C34H30F3N2NaO3 — CID 153486638

IUPACsodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate
SMILESCc1ccc2ccccc2c1CN(Cc1ccc(-c2cc(C(C)(C)C(=O)[O-])ccn2)cc1)Cc1ccc(C(F)(F)F)o1.[Na+]
InChIInChI=1S/C34H31F3N2O3.Na/c1-22-8-11-24-6-4-5-7-28(24)29(22)21-39(20-27-14-15-31(42-27)34(35,36)37)19-23-9-12-25(13-10-23)30-18-26(16-17-38-30)33(2,3)32(40)41;/h4-18H,19-21H2,1-3H3,(H,40,41);/q;+1/p-1
InChIKeyLVELEBSTCLZOEJ-UHFFFAOYSA-M
MW594.61 g/mol
LogP4.06
Rot. Bonds9

About sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate

sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate (PubChem CID 153486638) has the molecular formula C34H30F3N2NaO3 and a molecular weight of 594.61 g/mol. Its IUPAC name is sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate.

Molecular Properties

Compound Namesodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate
PubChem CID153486638
Molecular FormulaC34H30F3N2NaO3
Molecular Weight594.61 g/mol
Exact Mass594.21
IUPAC Namesodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate
SMILESCc1ccc2ccccc2c1CN(Cc1ccc(-c2cc(C(C)(C)C(=O)[O-])ccn2)cc1)Cc1ccc(C(F)(F)F)o1.[Na+]
InChIInChI=1S/C34H31F3N2O3.Na/c1-22-8-11-24-6-4-5-7-28(24)29(22)21-39(20-27-14-15-31(42-27)34(35,36)37)19-23-9-12-25(13-10-23)30-18-26(16-17-38-30)33(2,3)32(40)41;/h4-18H,19-21H2,1-3H3,(H,40,41);/q;+1/p-1
InChIKeyLVELEBSTCLZOEJ-UHFFFAOYSA-M
XLogP4.06
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[5-(4-Carbamimidoyl-2-methylphenyl)furan-2-yl]pyridine-3-carboximidamide
CID 44567853
US10087191, Example 90
CID 124148331
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-5'-(furan-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908886
2-Methyl-5-(1-isoquinolinyl)furan
CID 15323057
Methyl 2-[4-[(3-methyl-2-pyridinyl)methoxy]naphthalen-2-yl]benzoate
CID 132053475
(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl 4-methyl-3-(pyridin-2-yl)benzoate
CID 170633581
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 21045816
N-[(2-fluorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 21047348
11-[(2,4-Dimethylphenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25217733
(2S)-N-[2-[furan-2-ylmethyl(methyl)amino]ethyl]-N-methyl-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
CID 46207658
14-Fluoro-15-methyl-11-(naphthalen-2-ylmethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 58240658
Methyl 4-[4,4-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclohexyl]benzoate
CID 66864439

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate?
The IUPAC name of sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate (CID 153486638) is sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate.
What is the SMILES notation for sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate?
The canonical SMILES for sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate is Cc1ccc2ccccc2c1CN(Cc1ccc(-c2cc(C(C)(C)C(=O)[O-])ccn2)cc1)Cc1ccc(C(F)(F)F)o1.[Na+].
What is the InChIKey of sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate?
The InChIKey is LVELEBSTCLZOEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31F3N2O3.Na/c1-22-8-11-24-6-4-5-7-28(24)29(22)21-39(20-27-14-15-31(42-27)34(35,36)37)19-23-9-12-25(13-10-23)30-18-26(16-17-38-30)33(2,3)32(40)41;/h4-18H,19-21H2,1-3H3,(H,40,41);/q;+1/p-1.
What are the key properties of sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate?
sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate has a molecular weight of 594.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate is sourced from PubChem (CID 153486638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).