(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C31H36F9N7 — CID 59432301

IUPAC(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCc1cc2c(c(C)c1C(F)(F)F)N(CC1CCN(C)CC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C31H36F9N7/c1-18-12-24-25(6-5-9-46(16-20-7-10-44(3)11-8-20)27(24)19(2)26(18)31(38,39)40)47(28-41-43-45(4)42-28)17-21-13-22(29(32,33)34)15-23(14-21)30(35,36)37/h12-15,20,25H,5-11,16-17H2,1-4H3/t25-/m0/s1
InChIKeyYDMTYECDECDTCD-VWLOTQADSA-N
MW677.66 g/mol
LogP7.57
Rot. Bonds6

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 59432301) has the molecular formula C31H36F9N7 and a molecular weight of 677.66 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID59432301
Molecular FormulaC31H36F9N7
Molecular Weight677.66 g/mol
Exact Mass677.29
IUPAC Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCc1cc2c(c(C)c1C(F)(F)F)N(CC1CCN(C)CC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C31H36F9N7/c1-18-12-24-25(6-5-9-46(16-20-7-10-44(3)11-8-20)27(24)19(2)26(18)31(38,39)40)47(28-41-43-45(4)42-28)17-21-13-22(29(32,33)34)15-23(14-21)30(35,36)37/h12-15,20,25H,5-11,16-17H2,1-4H3/t25-/m0/s1
InChIKeyYDMTYECDECDTCD-VWLOTQADSA-N
XLogP7.57
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 59432301) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc2c(c(C)c1C(F)(F)F)N(CC1CCN(C)CC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is YDMTYECDECDTCD-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36F9N7/c1-18-12-24-25(6-5-9-46(16-20-7-10-44(3)11-8-20)27(24)19(2)26(18)31(38,39)40)47(28-41-43-45(4)42-28)17-21-13-22(29(32,33)34)15-23(14-21)30(35,36)37/h12-15,20,25H,5-11,16-17H2,1-4H3/t25-/m0/s1.
What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 677.66 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 59432301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).