4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

C52H62F2N6O2 — CID 24882267

IUPAC4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C52H62F2N6O2/c53-41-15-11-39(12-16-41)51(61)57-43-19-21-49-45(33-43)47(35-55-49)37-23-29-59(30-24-37)27-9-7-5-3-1-2-4-6-8-10-28-60-31-25-38(26-32-60)48-36-56-50-22-20-44(34-46(48)50)58-52(62)40-13-17-42(54)18-14-40/h11-22,33-38,55-56H,1-10,23-32H2,(H,57,61)(H,58,62)
InChIKeyWMRPOZXPCANMRK-UHFFFAOYSA-N
MW841.10 g/mol
LogP12.39
Rot. Bonds19

About 4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24882267) has the molecular formula C52H62F2N6O2 and a molecular weight of 841.10 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24882267
Molecular FormulaC52H62F2N6O2
Molecular Weight841.10 g/mol
Exact Mass840.49
IUPAC Name4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C52H62F2N6O2/c53-41-15-11-39(12-16-41)51(61)57-43-19-21-49-45(33-43)47(35-55-49)37-23-29-59(30-24-37)27-9-7-5-3-1-2-4-6-8-10-28-60-31-25-38(26-32-60)48-36-56-50-22-20-44(34-46(48)50)58-52(62)40-13-17-42(54)18-14-40/h11-22,33-38,55-56H,1-10,23-32H2,(H,57,61)(H,58,62)
InChIKeyWMRPOZXPCANMRK-UHFFFAOYSA-N
XLogP12.39
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.10
LogP ≤ 512.39
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-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24882267) is 4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCCCN4CCC(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-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is WMRPOZXPCANMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62F2N6O2/c53-41-15-11-39(12-16-41)51(61)57-43-19-21-49-45(33-43)47(35-55-49)37-23-29-59(30-24-37)27-9-7-5-3-1-2-4-6-8-10-28-60-31-25-38(26-32-60)48-36-56-50-22-20-44(34-46(48)50)58-52(62)40-13-17-42(54)18-14-40/h11-22,33-38,55-56H,1-10,23-32H2,(H,57,61)(H,58,62).
What are the key properties of 4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 841.10 g/mol, XLogP of 12.39, 19 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-[12-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]dodecyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24882267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).