methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate

C31H28F9N7O2 — CID 59432517

About methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate

methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 59432517) has the molecular formula C31H28F9N7O2 and a molecular weight of 701.59 g/mol. Its IUPAC name is methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate
• PubChem CID: 59432517
• Molecular Formula: C31H28F9N7O2
• Molecular Weight: 701.59 g/mol
• Exact Mass: 701.22
• IUPAC Name: methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cncc(CN2CCC[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)c(C(F)(F)F)cc32)c1
• InChI: InChI=1S/C31H28F9N7O2/c1-17-7-23-25(47(28-42-44-45(2)43-28)16-18-9-21(29(32,33)34)11-22(10-18)30(35,36)37)5-4-6-46(26(23)12-24(17)31(38,39)40)15-19-8-20(14-41-13-19)27(48)49-3/h7-14,25H,4-6,15-16H2,1-3H3/t25-/m0/s1
• InChIKey: DVYNDAAVPXDOHI-VWLOTQADSA-N
• XLogP: 7.30
• TPSA: 89.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.59
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate (CID 59432517) is methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(CN2CCC[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)c(C(F)(F)F)cc32)c1.

What is the InChIKey of methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate?

The InChIKey is DVYNDAAVPXDOHI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28F9N7O2/c1-17-7-23-25(47(28-42-44-45(2)43-28)16-18-9-21(29(32,33)34)11-22(10-18)30(35,36)37)5-4-6-46(26(23)12-24(17)31(38,39)40)15-19-8-20(14-41-13-19)27(48)49-3/h7-14,25H,4-6,15-16H2,1-3H3/t25-/m0/s1.

What are the key properties of methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate?

methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 701.59 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 59432517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).