4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide

C27H30FN5O4 — CID 11641956

IUPAC4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)Nc4cc(F)ccc4OC)cc3)CC2)c(C)c1
InChIInChI=1S/C27H30FN5O4/c1-18-16-22(36-2)9-10-23(18)31-27(35)33-14-12-32(13-15-33)21-7-5-20(6-8-21)29-26(34)30-24-17-19(28)4-11-25(24)37-3/h4-11,16-17H,12-15H2,1-3H3,(H,31,35)(H2,29,30,34)
InChIKeyWTUATJBNDDJNPX-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.15
Rot. Bonds6

About 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide

4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide (PubChem CID 11641956) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
PubChem CID11641956
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Name4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)Nc4cc(F)ccc4OC)cc3)CC2)c(C)c1
InChIInChI=1S/C27H30FN5O4/c1-18-16-22(36-2)9-10-23(18)31-27(35)33-14-12-32(13-15-33)21-7-5-20(6-8-21)29-26(34)30-24-17-19(28)4-11-25(24)37-3/h4-11,16-17H,12-15H2,1-3H3,(H,31,35)(H2,29,30,34)
InChIKeyWTUATJBNDDJNPX-UHFFFAOYSA-N
XLogP5.15
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide (CID 11641956) is 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)Nc4cc(F)ccc4OC)cc3)CC2)c(C)c1.
What is the InChIKey of 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is WTUATJBNDDJNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-18-16-22(36-2)9-10-23(18)31-27(35)33-14-12-32(13-15-33)21-7-5-20(6-8-21)29-26(34)30-24-17-19(28)4-11-25(24)37-3/h4-11,16-17H,12-15H2,1-3H3,(H,31,35)(H2,29,30,34).
What are the key properties of 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide?
4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11641956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).