2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate

C39H41F2N3O4 — CID 15296473

IUPAC2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCOC(=O)c2ccccc2)C(=O)c2ccccc2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C39H41F2N3O4/c1-29(45)42-39(34-15-9-4-10-16-34)20-23-43(24-21-39)22-19-33(32-17-18-35(40)36(41)27-32)28-44(37(46)30-11-5-2-6-12-30)25-26-48-38(47)31-13-7-3-8-14-31/h2-18,27,33H,19-26,28H2,1H3,(H,42,45)
InChIKeyRCHFHEQNHVHMTN-UHFFFAOYSA-N
MW653.77 g/mol
LogP6.57
Rot. Bonds13

About 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate

2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate (PubChem CID 15296473) has the molecular formula C39H41F2N3O4 and a molecular weight of 653.77 g/mol. Its IUPAC name is 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate.

Molecular Properties

Compound Name2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate
PubChem CID15296473
Molecular FormulaC39H41F2N3O4
Molecular Weight653.77 g/mol
Exact Mass653.31
IUPAC Name2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCOC(=O)c2ccccc2)C(=O)c2ccccc2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C39H41F2N3O4/c1-29(45)42-39(34-15-9-4-10-16-34)20-23-43(24-21-39)22-19-33(32-17-18-35(40)36(41)27-32)28-44(37(46)30-11-5-2-6-12-30)25-26-48-38(47)31-13-7-3-8-14-31/h2-18,27,33H,19-26,28H2,1H3,(H,42,45)
InChIKeyRCHFHEQNHVHMTN-UHFFFAOYSA-N
XLogP6.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate?
The IUPAC name of 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate (CID 15296473) is 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate.
What is the SMILES notation for 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate?
The canonical SMILES for 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate is CC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCOC(=O)c2ccccc2)C(=O)c2ccccc2)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate?
The InChIKey is RCHFHEQNHVHMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N3O4/c1-29(45)42-39(34-15-9-4-10-16-34)20-23-43(24-21-39)22-19-33(32-17-18-35(40)36(41)27-32)28-44(37(46)30-11-5-2-6-12-30)25-26-48-38(47)31-13-7-3-8-14-31/h2-18,27,33H,19-26,28H2,1H3,(H,42,45).
What are the key properties of 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate?
2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate has a molecular weight of 653.77 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate is sourced from PubChem (CID 15296473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).