5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide

C35H43F2N5O6 — CID 142688822

IUPAC5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
SMILESCCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(C(=O)NCCOC)cc2OC)cc1
InChIInChI=1S/C35H43F2N5O6/c1-4-5-6-25-18-24(40-35(45)41-30-19-27(33(38)43)28(36)20-29(30)37)13-15-42(25)21-22-7-10-26(11-8-22)48-31-12-9-23(17-32(31)47-3)34(44)39-14-16-46-2/h7-12,17,19-20,24-25H,4-6,13-16,18,21H2,1-3H3,(H2,38,43)(H,39,44)(H2,40,41,45)
InChIKeyUYELVYDJAVRAFH-UHFFFAOYSA-N
MW667.75 g/mol
LogP5.59
Rot. Bonds15

About 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide

5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide (PubChem CID 142688822) has the molecular formula C35H43F2N5O6 and a molecular weight of 667.75 g/mol. Its IUPAC name is 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
PubChem CID142688822
Molecular FormulaC35H43F2N5O6
Molecular Weight667.75 g/mol
Exact Mass667.32
IUPAC Name5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
SMILESCCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(C(=O)NCCOC)cc2OC)cc1
InChIInChI=1S/C35H43F2N5O6/c1-4-5-6-25-18-24(40-35(45)41-30-19-27(33(38)43)28(36)20-29(30)37)13-15-42(25)21-22-7-10-26(11-8-22)48-31-12-9-23(17-32(31)47-3)34(44)39-14-16-46-2/h7-12,17,19-20,24-25H,4-6,13-16,18,21H2,1-3H3,(H2,38,43)(H,39,44)(H2,40,41,45)
InChIKeyUYELVYDJAVRAFH-UHFFFAOYSA-N
XLogP5.59
TPSA144.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide (CID 142688822) is 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide is CCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(C(=O)NCCOC)cc2OC)cc1.
What is the InChIKey of 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide?
The InChIKey is UYELVYDJAVRAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F2N5O6/c1-4-5-6-25-18-24(40-35(45)41-30-19-27(33(38)43)28(36)20-29(30)37)13-15-42(25)21-22-7-10-26(11-8-22)48-31-12-9-23(17-32(31)47-3)34(44)39-14-16-46-2/h7-12,17,19-20,24-25H,4-6,13-16,18,21H2,1-3H3,(H2,38,43)(H,39,44)(H2,40,41,45).
What are the key properties of 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide?
5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide has a molecular weight of 667.75 g/mol, XLogP of 5.59, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide is sourced from PubChem (CID 142688822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).