[(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate

C27H27F3N6O2 — CID 145161965

IUPAC[(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccccc1NC(=O)O/N=C/c1ccc(/C(N)=N/C=N/c2ccc(N(C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27F3N6O2/c1-18(2)23-6-4-5-7-24(23)35-26(37)38-34-16-19-8-10-20(11-9-19)25(31)33-17-32-21-12-14-22(15-13-21)36(3)27(28,29)30/h4-18H,1-3H3,(H,35,37)(H2,31,32,33)/b34-16+
InChIKeyLAKOMJAEMLRCBR-AABVJFSESA-N
MW524.55 g/mol
LogP6.41
Rot. Bonds8

About [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate

[(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate (PubChem CID 145161965) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate
PubChem CID145161965
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name[(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccccc1NC(=O)O/N=C/c1ccc(/C(N)=N/C=N/c2ccc(N(C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27F3N6O2/c1-18(2)23-6-4-5-7-24(23)35-26(37)38-34-16-19-8-10-20(11-9-19)25(31)33-17-32-21-12-14-22(15-13-21)36(3)27(28,29)30/h4-18H,1-3H3,(H,35,37)(H2,31,32,33)/b34-16+
InChIKeyLAKOMJAEMLRCBR-AABVJFSESA-N
XLogP6.41
TPSA104.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-methylpropylideneamino] N-(2-propan-2-ylphenyl)carbamate
CID 142438324
1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123697297
N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 161392847
[(Z)-(4-tert-butylphenyl)methylideneamino] N-(2-methoxyphenyl)carbamate
CID 8003431
4-[(Z)-[(E)-[4-methyl-3-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123214851
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
CID 144727689
methyl 4-[(E)-3-oxo-3-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxyprop-1-enyl]benzoate
CID 8637215
N-(2-propan-2-ylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propanamide
CID 75451889
2-methyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 86076819
4-N-propan-2-yl-1-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109043167
4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123745074
4-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 1240043

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate?
The IUPAC name of [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate (CID 145161965) is [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate.
What is the SMILES notation for [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate?
The canonical SMILES for [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate is CC(C)c1ccccc1NC(=O)O/N=C/c1ccc(/C(N)=N/C=N/c2ccc(N(C)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate?
The InChIKey is LAKOMJAEMLRCBR-AABVJFSESA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-18(2)23-6-4-5-7-24(23)35-26(37)38-34-16-19-8-10-20(11-9-19)25(31)33-17-32-21-12-14-22(15-13-21)36(3)27(28,29)30/h4-18H,1-3H3,(H,35,37)(H2,31,32,33)/b34-16+.
What are the key properties of [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate?
[(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate has a molecular weight of 524.55 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[N'-[[4-[methyl(trifluoromethyl)amino]phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino] N-(2-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 145161965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).