N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C26H19F3N6O — CID 137036863

IUPACN-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)N/C(=N/c3ccccc3)c3cc(C#N)ccc3N)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H19F3N6O/c1-35-12-11-23(34-35)19-14-17(8-9-21(19)26(27,28)29)25(36)33-24(32-18-5-3-2-4-6-18)20-13-16(15-30)7-10-22(20)31/h2-14H,31H2,1H3,(H,32,33,36)
InChIKeyMDQRWBCXVMWSJD-UHFFFAOYSA-N
MW488.47 g/mol
LogP5.07
Rot. Bonds4

About N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 137036863) has the molecular formula C26H19F3N6O and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID137036863
Molecular FormulaC26H19F3N6O
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC NameN-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)N/C(=N/c3ccccc3)c3cc(C#N)ccc3N)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H19F3N6O/c1-35-12-11-23(34-35)19-14-17(8-9-21(19)26(27,28)29)25(36)33-24(32-18-5-3-2-4-6-18)20-13-16(15-30)7-10-22(20)31/h2-14H,31H2,1H3,(H,32,33,36)
InChIKeyMDQRWBCXVMWSJD-UHFFFAOYSA-N
XLogP5.07
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 137036863) is N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)N/C(=N/c3ccccc3)c3cc(C#N)ccc3N)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is MDQRWBCXVMWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O/c1-35-12-11-23(34-35)19-14-17(8-9-21(19)26(27,28)29)25(36)33-24(32-18-5-3-2-4-6-18)20-13-16(15-30)7-10-22(20)31/h2-14H,31H2,1H3,(H,32,33,36).
What are the key properties of N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 488.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 137036863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).