2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol

C30H33F9N6O — CID 11563739

About 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol (PubChem CID 11563739) has the molecular formula C30H33F9N6O and a molecular weight of 664.62 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol
• PubChem CID: 11563739
• Molecular Formula: C30H33F9N6O
• Molecular Weight: 664.62 g/mol
• Exact Mass: 664.26
• IUPAC Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol
• SMILES: Cc1cc2c(cc1C(F)(F)F)N(CC1CCCC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1
• InChI: InChI=1S/C30H33F9N6O/c1-18-11-23-25(7-4-8-43(16-19-5-2-3-6-19)26(23)15-24(18)30(37,38)39)44(27-40-42-45(41-27)9-10-46)17-20-12-21(28(31,32)33)14-22(13-20)29(34,35)36/h11-15,19,25,46H,2-10,16-17H2,1H3/t25-/m0/s1
• InChIKey: IFWLEWADLFGEGJ-VWLOTQADSA-N
• XLogP: 7.57
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.62
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol (CID 11563739) is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol.

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

The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol is Cc1cc2c(cc1C(F)(F)F)N(CC1CCCC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1.

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

The InChIKey is IFWLEWADLFGEGJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33F9N6O/c1-18-11-23-25(7-4-8-43(16-19-5-2-3-6-19)26(23)15-24(18)30(37,38)39)44(27-40-42-45(41-27)9-10-46)17-20-12-21(28(31,32)33)14-22(13-20)29(34,35)36/h11-15,19,25,46H,2-10,16-17H2,1H3/t25-/m0/s1.

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

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol has a molecular weight of 664.62 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol is sourced from PubChem (CID 11563739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).