N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C24H25F3N4O2 — CID 126096443

IUPACN-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H25F3N4O2/c1-15-12-17(16(2)30(15)20-9-6-18(7-10-20)23(3,4)5)14-28-29-21-11-8-19(24(25,26)27)13-22(21)31(32)33/h6-14,29H,1-5H3/b28-14-
InChIKeyOPYNHRTVQMWUEB-MUXKCCDJSA-N
MW458.48 g/mol
LogP6.76
Rot. Bonds5

About N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126096443) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126096443
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC NameN-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H25F3N4O2/c1-15-12-17(16(2)30(15)20-9-6-18(7-10-20)23(3,4)5)14-28-29-21-11-8-19(24(25,26)27)13-22(21)31(32)33/h6-14,29H,1-5H3/b28-14-
InChIKeyOPYNHRTVQMWUEB-MUXKCCDJSA-N
XLogP6.76
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074798
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099948
ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126078666
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 6301279
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 9217087
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 3973040
2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137129344
4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126096443) is N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is OPYNHRTVQMWUEB-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-15-12-17(16(2)30(15)20-9-6-18(7-10-20)23(3,4)5)14-28-29-21-11-8-19(24(25,26)27)13-22(21)31(32)33/h6-14,29H,1-5H3/b28-14-.
What are the key properties of N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 458.48 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126096443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).