4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

C51H60F2N6O2 — CID 24881619

IUPAC4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C51H60F2N6O2/c52-40-14-10-38(11-15-40)50(60)56-42-18-20-48-44(32-42)46(34-54-48)36-22-28-58(29-23-36)26-8-6-4-2-1-3-5-7-9-27-59-30-24-37(25-31-59)47-35-55-49-21-19-43(33-45(47)49)57-51(61)39-12-16-41(53)17-13-39/h10-21,32-37,54-55H,1-9,22-31H2,(H,56,60)(H,57,61)
InChIKeyBDDIKRUDYSMKIW-UHFFFAOYSA-N
MW827.08 g/mol
LogP12.00
Rot. Bonds18

About 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24881619) has the molecular formula C51H60F2N6O2 and a molecular weight of 827.08 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24881619
Molecular FormulaC51H60F2N6O2
Molecular Weight827.08 g/mol
Exact Mass826.47
IUPAC Name4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C51H60F2N6O2/c52-40-14-10-38(11-15-40)50(60)56-42-18-20-48-44(32-42)46(34-54-48)36-22-28-58(29-23-36)26-8-6-4-2-1-3-5-7-9-27-59-30-24-37(25-31-59)47-35-55-49-21-19-43(33-45(47)49)57-51(61)39-12-16-41(53)17-13-39/h10-21,32-37,54-55H,1-9,22-31H2,(H,56,60)(H,57,61)
InChIKeyBDDIKRUDYSMKIW-UHFFFAOYSA-N
XLogP12.00
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.08
LogP ≤ 512.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24881619) is 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is BDDIKRUDYSMKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60F2N6O2/c52-40-14-10-38(11-15-40)50(60)56-42-18-20-48-44(32-42)46(34-54-48)36-22-28-58(29-23-36)26-8-6-4-2-1-3-5-7-9-27-59-30-24-37(25-31-59)47-35-55-49-21-19-43(33-45(47)49)57-51(61)39-12-16-41(53)17-13-39/h10-21,32-37,54-55H,1-9,22-31H2,(H,56,60)(H,57,61).
What are the key properties of 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 827.08 g/mol, XLogP of 12.00, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-[11-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]undecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24881619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).