N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline

C29H26F4N6O2S — CID 169012467

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
SMILES[H]/N=C/c1cc([C@@]23CN(S(=O)(=O)c4cnn(C)n4)C[C@@H]2[C@@H]3c2cccc(C(F)(F)F)c2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C29H26F4N6O2S/c1-17-10-25(36-22-8-6-21(30)7-9-22)19(13-34)12-23(17)28-16-39(42(40,41)26-14-35-38(2)37-26)15-24(28)27(28)18-4-3-5-20(11-18)29(31,32)33/h3-14,24,27,34,36H,15-16H2,1-2H3/b34-13+/t24-,27+,28+/m1/s1
InChIKeyZAHXAVWKAMPGQF-VMZMSVAYSA-N
MW598.63 g/mol
LogP5.38
Rot. Bonds7

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline (PubChem CID 169012467) has the molecular formula C29H26F4N6O2S and a molecular weight of 598.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
PubChem CID169012467
Molecular FormulaC29H26F4N6O2S
Molecular Weight598.63 g/mol
Exact Mass598.18
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
SMILES[H]/N=C/c1cc([C@@]23CN(S(=O)(=O)c4cnn(C)n4)C[C@@H]2[C@@H]3c2cccc(C(F)(F)F)c2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C29H26F4N6O2S/c1-17-10-25(36-22-8-6-21(30)7-9-22)19(13-34)12-23(17)28-16-39(42(40,41)26-14-35-38(2)37-26)15-24(28)27(28)18-4-3-5-20(11-18)29(31,32)33/h3-14,24,27,34,36H,15-16H2,1-2H3/b34-13+/t24-,27+,28+/m1/s1
InChIKeyZAHXAVWKAMPGQF-VMZMSVAYSA-N
XLogP5.38
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline (CID 169012467) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline is [H]/N=C/c1cc([C@@]23CN(S(=O)(=O)c4cnn(C)n4)C[C@@H]2[C@@H]3c2cccc(C(F)(F)F)c2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The InChIKey is ZAHXAVWKAMPGQF-VMZMSVAYSA-N. The full InChI is InChI=1S/C29H26F4N6O2S/c1-17-10-25(36-22-8-6-21(30)7-9-22)19(13-34)12-23(17)28-16-39(42(40,41)26-14-35-38(2)37-26)15-24(28)27(28)18-4-3-5-20(11-18)29(31,32)33/h3-14,24,27,34,36H,15-16H2,1-2H3/b34-13+/t24-,27+,28+/m1/s1.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline has a molecular weight of 598.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-3-(2-methyltriazol-4-yl)sulfonyl-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline is sourced from PubChem (CID 169012467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).