1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide

C27H28F2N2O5 — CID 141157147

IUPAC1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCCCOc1cc(NC(=O)c2ccc(OC)c(C(=O)Nc3ccc(F)c(OCCC)c3)c2)ccc1F
InChIInChI=1S/C27H28F2N2O5/c1-4-12-35-24-15-18(7-9-21(24)28)30-26(32)17-6-11-23(34-3)20(14-17)27(33)31-19-8-10-22(29)25(16-19)36-13-5-2/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyYDONCISULDXTAD-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.06
Rot. Bonds11

About 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide

1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide (PubChem CID 141157147) has the molecular formula C27H28F2N2O5 and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
PubChem CID141157147
Molecular FormulaC27H28F2N2O5
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCCCOc1cc(NC(=O)c2ccc(OC)c(C(=O)Nc3ccc(F)c(OCCC)c3)c2)ccc1F
InChIInChI=1S/C27H28F2N2O5/c1-4-12-35-24-15-18(7-9-21(24)28)30-26(32)17-6-11-23(34-3)20(14-17)27(33)31-19-8-10-22(29)25(16-19)36-13-5-2/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyYDONCISULDXTAD-UHFFFAOYSA-N
XLogP6.06
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157150
N-(3-amino-4-methoxyphenyl)-3,4-dipropoxybenzamide
CID 119420223
4-butoxy-N-(3-fluoro-4-methylphenyl)-3-methoxybenzamide
CID 9216174
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 71608233
N-(3,5-dimethylphenyl)-3-methoxy-4-propoxybenzamide
CID 2683270
N-(3,4-dimethoxyphenyl)-4-fluoro-3-methylbenzamide
CID 63212434
N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzamide
CID 114840048
3-amino-N-(3,4-dimethoxyphenyl)-4-fluorobenzamide
CID 39395082
2-methoxy-N,N-dimethyl-5-[(4-propoxybenzoyl)amino]benzamide
CID 131921286
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
N-(3-amino-4-chlorophenyl)-4-fluoro-3-methoxybenzamide
CID 81283716

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide (CID 141157147) is 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide is CCCOc1cc(NC(=O)c2ccc(OC)c(C(=O)Nc3ccc(F)c(OCCC)c3)c2)ccc1F.
What is the InChIKey of 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The InChIKey is YDONCISULDXTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O5/c1-4-12-35-24-15-18(7-9-21(24)28)30-26(32)17-6-11-23(34-3)20(14-17)27(33)31-19-8-10-22(29)25(16-19)36-13-5-2/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide has a molecular weight of 498.53 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 141157147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).