N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide

C29H29F3N6O6 — CID 18354949

IUPACN-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(C(=O)N(C)c2ccccc2N2CCN(C)CC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1NC(=O)C(F)(F)F
InChIInChI=1S/C29H29F3N6O6/c1-35-13-15-37(16-14-35)22-9-5-4-8-21(22)36(2)27(40)18-11-12-20(24(17-18)44-3)33-26(39)19-7-6-10-23(38(42)43)25(19)34-28(41)29(30,31)32/h4-12,17H,13-16H2,1-3H3,(H,33,39)(H,34,41)
InChIKeyAQSQKKZXAHXZNX-UHFFFAOYSA-N
MW614.58 g/mol
LogP4.38
Rot. Bonds8

About N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 18354949) has the molecular formula C29H29F3N6O6 and a molecular weight of 614.58 g/mol. Its IUPAC name is N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID18354949
Molecular FormulaC29H29F3N6O6
Molecular Weight614.58 g/mol
Exact Mass614.21
IUPAC NameN-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(C(=O)N(C)c2ccccc2N2CCN(C)CC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1NC(=O)C(F)(F)F
InChIInChI=1S/C29H29F3N6O6/c1-35-13-15-37(16-14-35)22-9-5-4-8-21(22)36(2)27(40)18-11-12-20(24(17-18)44-3)33-26(39)19-7-6-10-23(38(42)43)25(19)34-28(41)29(30,31)32/h4-12,17H,13-16H2,1-3H3,(H,33,39)(H,34,41)
InChIKeyAQSQKKZXAHXZNX-UHFFFAOYSA-N
XLogP4.38
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 18354949) is N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide is COc1cc(C(=O)N(C)c2ccccc2N2CCN(C)CC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is AQSQKKZXAHXZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O6/c1-35-13-15-37(16-14-35)22-9-5-4-8-21(22)36(2)27(40)18-11-12-20(24(17-18)44-3)33-26(39)19-7-6-10-23(38(42)43)25(19)34-28(41)29(30,31)32/h4-12,17H,13-16H2,1-3H3,(H,33,39)(H,34,41).
What are the key properties of N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide?
N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 614.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[methyl-[2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 18354949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).