methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

C21H21FN4O3 — CID 6457043

IUPACmethyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(C#N)cc2F)c1
InChIInChI=1S/C21H21FN4O3/c1-25-7-9-26(10-8-25)19-6-4-15(21(28)29-2)12-18(19)24-20(27)16-5-3-14(13-23)11-17(16)22/h3-6,11-12H,7-10H2,1-2H3,(H,24,27)
InChIKeyFEECMBKLVAINRX-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.49
Rot. Bonds4

About methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 6457043) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID6457043
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Namemethyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(C#N)cc2F)c1
InChIInChI=1S/C21H21FN4O3/c1-25-7-9-26(10-8-25)19-6-4-15(21(28)29-2)12-18(19)24-20(27)16-5-3-14(13-23)11-17(16)22/h3-6,11-12H,7-10H2,1-2H3,(H,24,27)
InChIKeyFEECMBKLVAINRX-UHFFFAOYSA-N
XLogP2.49
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 6457043) is methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(C#N)cc2F)c1.
What is the InChIKey of methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is FEECMBKLVAINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-25-7-9-26(10-8-25)19-6-4-15(21(28)29-2)12-18(19)24-20(27)16-5-3-14(13-23)11-17(16)22/h3-6,11-12H,7-10H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 396.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 6457043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).