N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide

C42H43FN4O2 — CID 58787315

IUPACN-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide
SMILESCC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(N3CCC(N(C(=O)NCc4ccccc4)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C42H43FN4O2/c1-42(2,3)32-15-13-31(14-16-32)38-11-7-8-12-39(38)40(48)45-34-19-23-35(24-20-34)46-27-25-37(26-28-46)47(36-21-17-33(43)18-22-36)41(49)44-29-30-9-5-4-6-10-30/h4-24,37H,25-29H2,1-3H3,(H,44,49)(H,45,48)
InChIKeyJJIOURAQJIFEOY-UHFFFAOYSA-N
MW654.83 g/mol
LogP9.43
Rot. Bonds8

About N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide

N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide (PubChem CID 58787315) has the molecular formula C42H43FN4O2 and a molecular weight of 654.83 g/mol. Its IUPAC name is N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide
PubChem CID58787315
Molecular FormulaC42H43FN4O2
Molecular Weight654.83 g/mol
Exact Mass654.34
IUPAC NameN-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide
SMILESCC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(N3CCC(N(C(=O)NCc4ccccc4)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C42H43FN4O2/c1-42(2,3)32-15-13-31(14-16-32)38-11-7-8-12-39(38)40(48)45-34-19-23-35(24-20-34)46-27-25-37(26-28-46)47(36-21-17-33(43)18-22-36)41(49)44-29-30-9-5-4-6-10-30/h4-24,37H,25-29H2,1-3H3,(H,44,49)(H,45,48)
InChIKeyJJIOURAQJIFEOY-UHFFFAOYSA-N
XLogP9.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide?
The IUPAC name of N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide (CID 58787315) is N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide.
What is the SMILES notation for N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide?
The canonical SMILES for N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide is CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(N3CCC(N(C(=O)NCc4ccccc4)c4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide?
The InChIKey is JJIOURAQJIFEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN4O2/c1-42(2,3)32-15-13-31(14-16-32)38-11-7-8-12-39(38)40(48)45-34-19-23-35(24-20-34)46-27-25-37(26-28-46)47(36-21-17-33(43)18-22-36)41(49)44-29-30-9-5-4-6-10-30/h4-24,37H,25-29H2,1-3H3,(H,44,49)(H,45,48).
What are the key properties of N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide?
N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide has a molecular weight of 654.83 g/mol, XLogP of 9.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[N-(benzylcarbamoyl)-4-fluoroanilino]piperidin-1-yl]phenyl]-2-(4-tert-butylphenyl)benzamide is sourced from PubChem (CID 58787315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).