4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

C46H50F2N6O2 — CID 24881617

IUPAC4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C46H50F2N6O2/c47-35-9-5-33(6-10-35)45(55)51-37-13-15-43-39(27-37)41(29-49-43)31-17-23-53(24-18-31)21-3-1-2-4-22-54-25-19-32(20-26-54)42-30-50-44-16-14-38(28-40(42)44)52-46(56)34-7-11-36(48)12-8-34/h5-16,27-32,49-50H,1-4,17-26H2,(H,51,55)(H,52,56)
InChIKeyJPLSQDNMMRTFKV-UHFFFAOYSA-N
MW756.94 g/mol
LogP10.05
Rot. Bonds13

About 4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24881617) has the molecular formula C46H50F2N6O2 and a molecular weight of 756.94 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24881617
Molecular FormulaC46H50F2N6O2
Molecular Weight756.94 g/mol
Exact Mass756.40
IUPAC Name4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C46H50F2N6O2/c47-35-9-5-33(6-10-35)45(55)51-37-13-15-43-39(27-37)41(29-49-43)31-17-23-53(24-18-31)21-3-1-2-4-22-54-25-19-32(20-26-54)42-30-50-44-16-14-38(28-40(42)44)52-46(56)34-7-11-36(48)12-8-34/h5-16,27-32,49-50H,1-4,17-26H2,(H,51,55)(H,52,56)
InChIKeyJPLSQDNMMRTFKV-UHFFFAOYSA-N
XLogP10.05
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 510.05
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-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24881617) is 4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCN4CCC(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-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is JPLSQDNMMRTFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N6O2/c47-35-9-5-33(6-10-35)45(55)51-37-13-15-43-39(27-37)41(29-49-43)31-17-23-53(24-18-31)21-3-1-2-4-22-54-25-19-32(20-26-54)42-30-50-44-16-14-38(28-40(42)44)52-46(56)34-7-11-36(48)12-8-34/h5-16,27-32,49-50H,1-4,17-26H2,(H,51,55)(H,52,56).
What are the key properties of 4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 756.94 g/mol, XLogP of 10.05, 13 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-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24881617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).