3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C28H28F9N7O4 — CID 11563853

IUPAC3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C28H28F9N7O4/c1-5-17-11-19(21-18(6-7-20(38-21)28(35,36)37)44(17)24(47)48-13-25(2,3)22(45)46)43(23-39-41-42(4)40-23)12-14-8-15(26(29,30)31)10-16(9-14)27(32,33)34/h6-10,17,19H,5,11-13H2,1-4H3,(H,45,46)/t17-,19+/m1/s1
InChIKeyPHAPQTRQNMFLIZ-MJGOQNOKSA-N
MW697.56 g/mol
LogP6.65
Rot. Bonds8

About 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 11563853) has the molecular formula C28H28F9N7O4 and a molecular weight of 697.56 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
PubChem CID11563853
Molecular FormulaC28H28F9N7O4
Molecular Weight697.56 g/mol
Exact Mass697.21
IUPAC Name3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C28H28F9N7O4/c1-5-17-11-19(21-18(6-7-20(38-21)28(35,36)37)44(17)24(47)48-13-25(2,3)22(45)46)43(23-39-41-42(4)40-23)12-14-8-15(26(29,30)31)10-16(9-14)27(32,33)34/h6-10,17,19H,5,11-13H2,1-4H3,(H,45,46)/t17-,19+/m1/s1
InChIKeyPHAPQTRQNMFLIZ-MJGOQNOKSA-N
XLogP6.65
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 11563853) is 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is PHAPQTRQNMFLIZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H28F9N7O4/c1-5-17-11-19(21-18(6-7-20(38-21)28(35,36)37)44(17)24(47)48-13-25(2,3)22(45)46)43(23-39-41-42(4)40-23)12-14-8-15(26(29,30)31)10-16(9-14)27(32,33)34/h6-10,17,19H,5,11-13H2,1-4H3,(H,45,46)/t17-,19+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 697.56 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11563853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).