N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C35H37FN2O4 — CID 118705879

IUPACN-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)NCCc3ccc(OC4CCN(C)CC4)cc3-c3cccc(F)c3)ccc2OC)c1
InChIInChI=1S/C35H37FN2O4/c1-38-18-15-29(16-19-38)42-31-12-10-24(32(23-31)25-6-4-8-28(36)20-25)14-17-37-35(39)27-11-13-34(41-3)33(22-27)26-7-5-9-30(21-26)40-2/h4-13,20-23,29H,14-19H2,1-3H3,(H,37,39)
InChIKeyCHWFFKWVJRAWJW-UHFFFAOYSA-N
MW568.69 g/mol
LogP6.62
Rot. Bonds10

About N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 118705879) has the molecular formula C35H37FN2O4 and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID118705879
Molecular FormulaC35H37FN2O4
Molecular Weight568.69 g/mol
Exact Mass568.27
IUPAC NameN-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)NCCc3ccc(OC4CCN(C)CC4)cc3-c3cccc(F)c3)ccc2OC)c1
InChIInChI=1S/C35H37FN2O4/c1-38-18-15-29(16-19-38)42-31-12-10-24(32(23-31)25-6-4-8-28(36)20-25)14-17-37-35(39)27-11-13-34(41-3)33(22-27)26-7-5-9-30(21-26)40-2/h4-13,20-23,29H,14-19H2,1-3H3,(H,37,39)
InChIKeyCHWFFKWVJRAWJW-UHFFFAOYSA-N
XLogP6.62
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 118705879) is N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)NCCc3ccc(OC4CCN(C)CC4)cc3-c3cccc(F)c3)ccc2OC)c1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is CHWFFKWVJRAWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN2O4/c1-38-18-15-29(16-19-38)42-31-12-10-24(32(23-31)25-6-4-8-28(36)20-25)14-17-37-35(39)27-11-13-34(41-3)33(22-27)26-7-5-9-30(21-26)40-2/h4-13,20-23,29H,14-19H2,1-3H3,(H,37,39).
What are the key properties of N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 568.69 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 118705879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).