N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide

C31H39F6N11 — CID 123180024

IUPACN'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide
SMILESC=NN/C(=N/N)N1CCC(CN2CCCC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)cc(C)c32)CC1
InChIInChI=1S/C31H39F6N11/c1-19-12-20(2)27-25(13-19)26(6-5-9-47(27)17-21-7-10-46(11-8-21)28(40-38)41-39-3)48(29-42-44-45(4)43-29)18-22-14-23(30(32,33)34)16-24(15-22)31(35,36)37/h12-16,21,26H,3,5-11,17-18,38H2,1-2,4H3,(H,40,41)
InChIKeyGHYIKZUPGKHZPZ-UHFFFAOYSA-N
MW679.72 g/mol
LogP5.36
Rot. Bonds7

About N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide

N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide (PubChem CID 123180024) has the molecular formula C31H39F6N11 and a molecular weight of 679.72 g/mol. Its IUPAC name is N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide
PubChem CID123180024
Molecular FormulaC31H39F6N11
Molecular Weight679.72 g/mol
Exact Mass679.33
IUPAC NameN'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide
SMILESC=NN/C(=N/N)N1CCC(CN2CCCC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)cc(C)c32)CC1
InChIInChI=1S/C31H39F6N11/c1-19-12-20(2)27-25(13-19)26(6-5-9-47(27)17-21-7-10-46(11-8-21)28(40-38)41-39-3)48(29-42-44-45(4)43-29)18-22-14-23(30(32,33)34)16-24(15-22)31(35,36)37/h12-16,21,26H,3,5-11,17-18,38H2,1-2,4H3,(H,40,41)
InChIKeyGHYIKZUPGKHZPZ-UHFFFAOYSA-N
XLogP5.36
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide?
The IUPAC name of N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide (CID 123180024) is N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide.
What is the SMILES notation for N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide?
The canonical SMILES for N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide is C=NN/C(=N/N)N1CCC(CN2CCCC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)cc(C)c32)CC1.
What is the InChIKey of N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide?
The InChIKey is GHYIKZUPGKHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F6N11/c1-19-12-20(2)27-25(13-19)26(6-5-9-47(27)17-21-7-10-46(11-8-21)28(40-38)41-39-3)48(29-42-44-45(4)43-29)18-22-14-23(30(32,33)34)16-24(15-22)31(35,36)37/h12-16,21,26H,3,5-11,17-18,38H2,1-2,4H3,(H,40,41).
What are the key properties of N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide?
N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide has a molecular weight of 679.72 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide is sourced from PubChem (CID 123180024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).