2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine

C48H45F7N4O6 — CID 177030630

IUPAC2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine
SMILESCC.Cc1cccc(Cc2ncccc2C)c1.O=C(NC(Cc1cccc(Cc2ncccc2C(F)(F)F)c1)C(=O)O)c1c(F)cccc1F.O=C(O)CNC(=O)c1c(F)cccc1F
InChIInChI=1S/C23H17F5N2O3.C14H15N.C9H7F2NO3.C2H6/c24-16-7-2-8-17(25)20(16)21(31)30-19(22(32)33)12-14-5-1-4-13(10-14)11-18-15(23(26,27)28)6-3-9-29-18;1-11-5-3-7-13(9-11)10-14-12(2)6-4-8-15-14;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14;1-2/h1-10,19H,11-12H2,(H,30,31)(H,32,33);3-9H,10H2,1-2H3;1-3H,4H2,(H,12,15)(H,13,14);1-2H3
InChIKeyCRJOHBAQFQPBHU-UHFFFAOYSA-N
MW906.90 g/mol
LogP9.49
Rot. Bonds12

About 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine

2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine (PubChem CID 177030630) has the molecular formula C48H45F7N4O6 and a molecular weight of 906.90 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine.

Molecular Properties

Compound Name2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine
PubChem CID177030630
Molecular FormulaC48H45F7N4O6
Molecular Weight906.90 g/mol
Exact Mass906.32
IUPAC Name2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine
SMILESCC.Cc1cccc(Cc2ncccc2C)c1.O=C(NC(Cc1cccc(Cc2ncccc2C(F)(F)F)c1)C(=O)O)c1c(F)cccc1F.O=C(O)CNC(=O)c1c(F)cccc1F
InChIInChI=1S/C23H17F5N2O3.C14H15N.C9H7F2NO3.C2H6/c24-16-7-2-8-17(25)20(16)21(31)30-19(22(32)33)12-14-5-1-4-13(10-14)11-18-15(23(26,27)28)6-3-9-29-18;1-11-5-3-7-13(9-11)10-14-12(2)6-4-8-15-14;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14;1-2/h1-10,19H,11-12H2,(H,30,31)(H,32,33);3-9H,10H2,1-2H3;1-3H,4H2,(H,12,15)(H,13,14);1-2H3
InChIKeyCRJOHBAQFQPBHU-UHFFFAOYSA-N
XLogP9.49
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.90
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine?
The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine (CID 177030630) is 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine.
What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine?
The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine is CC.Cc1cccc(Cc2ncccc2C)c1.O=C(NC(Cc1cccc(Cc2ncccc2C(F)(F)F)c1)C(=O)O)c1c(F)cccc1F.O=C(O)CNC(=O)c1c(F)cccc1F.
What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine?
The InChIKey is CRJOHBAQFQPBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O3.C14H15N.C9H7F2NO3.C2H6/c24-16-7-2-8-17(25)20(16)21(31)30-19(22(32)33)12-14-5-1-4-13(10-14)11-18-15(23(26,27)28)6-3-9-29-18;1-11-5-3-7-13(9-11)10-14-12(2)6-4-8-15-14;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14;1-2/h1-10,19H,11-12H2,(H,30,31)(H,32,33);3-9H,10H2,1-2H3;1-3H,4H2,(H,12,15)(H,13,14);1-2H3.
What are the key properties of 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine?
2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine has a molecular weight of 906.90 g/mol, XLogP of 9.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine is sourced from PubChem (CID 177030630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).