2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C55H49F6N5O9 — CID 157350245

IUPAC2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCN(C)c1cc(C(F)(F)F)nc2ccc(COc3c(C(=O)NC(C)(C)C(=O)O)ccc4ccccc34)cc12.COc1cc(C(F)(F)F)nc2ccc(COc3c(C(=O)NC(C)(C)C(=O)O)ccc4ccccc34)cc12
InChIInChI=1S/C28H26F3N3O4.C27H23F3N2O5/c1-27(2,26(36)37)33-25(35)19-11-10-17-7-5-6-8-18(17)24(19)38-15-16-9-12-21-20(13-16)22(34(3)4)14-23(32-21)28(29,30)31;1-26(2,25(34)35)32-24(33)18-10-9-16-6-4-5-7-17(16)23(18)37-14-15-8-11-20-19(12-15)21(36-3)13-22(31-20)27(28,29)30/h5-14H,15H2,1-4H3,(H,33,35)(H,36,37);4-13H,14H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBHLDIDXWYUZLAH-UHFFFAOYSA-N
MW1038.01 g/mol
LogP11.23
Rot. Bonds14

About 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 157350245) has the molecular formula C55H49F6N5O9 and a molecular weight of 1038.01 g/mol. Its IUPAC name is 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID157350245
Molecular FormulaC55H49F6N5O9
Molecular Weight1038.01 g/mol
Exact Mass1037.34
IUPAC Name2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCN(C)c1cc(C(F)(F)F)nc2ccc(COc3c(C(=O)NC(C)(C)C(=O)O)ccc4ccccc34)cc12.COc1cc(C(F)(F)F)nc2ccc(COc3c(C(=O)NC(C)(C)C(=O)O)ccc4ccccc34)cc12
InChIInChI=1S/C28H26F3N3O4.C27H23F3N2O5/c1-27(2,26(36)37)33-25(35)19-11-10-17-7-5-6-8-18(17)24(19)38-15-16-9-12-21-20(13-16)22(34(3)4)14-23(32-21)28(29,30)31;1-26(2,25(34)35)32-24(33)18-10-9-16-6-4-5-7-17(16)23(18)37-14-15-8-11-20-19(12-15)21(36-3)13-22(31-20)27(28,29)30/h5-14H,15H2,1-4H3,(H,33,35)(H,36,37);4-13H,14H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyBHLDIDXWYUZLAH-UHFFFAOYSA-N
XLogP11.23
TPSA189.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.01
LogP ≤ 511.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 157350245) is 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CN(C)c1cc(C(F)(F)F)nc2ccc(COc3c(C(=O)NC(C)(C)C(=O)O)ccc4ccccc34)cc12.COc1cc(C(F)(F)F)nc2ccc(COc3c(C(=O)NC(C)(C)C(=O)O)ccc4ccccc34)cc12.
What is the InChIKey of 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is BHLDIDXWYUZLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4.C27H23F3N2O5/c1-27(2,26(36)37)33-25(35)19-11-10-17-7-5-6-8-18(17)24(19)38-15-16-9-12-21-20(13-16)22(34(3)4)14-23(32-21)28(29,30)31;1-26(2,25(34)35)32-24(33)18-10-9-16-6-4-5-7-17(16)23(18)37-14-15-8-11-20-19(12-15)21(36-3)13-22(31-20)27(28,29)30/h5-14H,15H2,1-4H3,(H,33,35)(H,36,37);4-13H,14H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 1038.01 g/mol, XLogP of 11.23, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 157350245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).