2-(2H-tetrazol-5-yl)ethyl (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-carboxylate

C26H24F9N11O2 — CID 11629007

IUPAC2-(2H-tetrazol-5-yl)ethyl (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-carboxylate
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)OCCc1nn[nH]n1
InChIInChI=1S/C26H24F9N11O2/c1-3-16-11-18(21-17(4-5-19(36-21)26(33,34)35)46(16)23(47)48-7-6-20-37-41-42-38-20)45(22-39-43-44(2)40-22)12-13-8-14(24(27,28)29)10-15(9-13)25(30,31)32/h4-5,8-10,16,18H,3,6-7,11-12H2,1-2H3,(H,37,38,41,42)/t16-,18+/m1/s1
InChIKeyGWPJCNACWLRZCK-AEFFLSMTSA-N
MW693.53 g/mol
LogP5.29
Rot. Bonds8

About 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate

2-(2H-tetrazol-5-yl)ethyl (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-carboxylate (PubChem CID 11629007) has the molecular formula C26H24F9N11O2 and a molecular weight of 693.53 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)ethyl (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-carboxylate
PubChem CID11629007
Molecular FormulaC26H24F9N11O2
Molecular Weight693.53 g/mol
Exact Mass693.20
IUPAC Name2-(2H-tetrazol-5-yl)ethyl (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-carboxylate
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)OCCc1nn[nH]n1
InChIInChI=1S/C26H24F9N11O2/c1-3-16-11-18(21-17(4-5-19(36-21)26(33,34)35)46(16)23(47)48-7-6-20-37-41-42-38-20)45(22-39-43-44(2)40-22)12-13-8-14(24(27,28)29)10-15(9-13)25(30,31)32/h4-5,8-10,16,18H,3,6-7,11-12H2,1-2H3,(H,37,38,41,42)/t16-,18+/m1/s1
InChIKeyGWPJCNACWLRZCK-AEFFLSMTSA-N
XLogP5.29
TPSA143.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate?
The IUPAC name of 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate (CID 11629007) is 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate?
The canonical SMILES for 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate 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)OCCc1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate?
The InChIKey is GWPJCNACWLRZCK-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H24F9N11O2/c1-3-16-11-18(21-17(4-5-19(36-21)26(33,34)35)46(16)23(47)48-7-6-20-37-41-42-38-20)45(22-39-43-44(2)40-22)12-13-8-14(24(27,28)29)10-15(9-13)25(30,31)32/h4-5,8-10,16,18H,3,6-7,11-12H2,1-2H3,(H,37,38,41,42)/t16-,18+/m1/s1.
What are the key properties of 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate?
2-(2H-tetrazol-5-yl)ethyl (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-carboxylate has a molecular weight of 693.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)ethyl (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-carboxylate is sourced from PubChem (CID 11629007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).