1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one

C26H26F9N7O — CID 70687516

IUPAC1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(C(F)(F)F)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIInChI=1S/C26H26F9N7O/c1-4-6-21(43)42-17(5-2)12-19(22-18(42)7-8-20(36-22)26(33,34)35)41(23-37-39-40(3)38-23)13-14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h7-11,17,19H,4-6,12-13H2,1-3H3/t17-,19+/m1/s1
InChIKeyNNTRGVURDCHMIK-MJGOQNOKSA-N
MW623.52 g/mol
LogP6.72
Rot. Bonds7

About 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one

1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one (PubChem CID 70687516) has the molecular formula C26H26F9N7O and a molecular weight of 623.52 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one
PubChem CID70687516
Molecular FormulaC26H26F9N7O
Molecular Weight623.52 g/mol
Exact Mass623.21
IUPAC Name1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(C(F)(F)F)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIInChI=1S/C26H26F9N7O/c1-4-6-21(43)42-17(5-2)12-19(22-18(42)7-8-20(36-22)26(33,34)35)41(23-37-39-40(3)38-23)13-14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h7-11,17,19H,4-6,12-13H2,1-3H3/t17-,19+/m1/s1
InChIKeyNNTRGVURDCHMIK-MJGOQNOKSA-N
XLogP6.72
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.52
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one with MolForge

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CID 11629008
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CID 11664694
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CID 11714346

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one?
The IUPAC name of 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one (CID 70687516) is 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one?
The canonical SMILES for 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one is CCCC(=O)N1c2ccc(C(F)(F)F)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC.
What is the InChIKey of 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one?
The InChIKey is NNTRGVURDCHMIK-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H26F9N7O/c1-4-6-21(43)42-17(5-2)12-19(22-18(42)7-8-20(36-22)26(33,34)35)41(23-37-39-40(3)38-23)13-14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h7-11,17,19H,4-6,12-13H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one?
1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one has a molecular weight of 623.52 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]butan-1-one is sourced from PubChem (CID 70687516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).