N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide

C51H41F3N4O3 — CID 152660844

IUPACN-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc2cc(CNCCC(F)(F)F)cnc2c1-c1cccc2c1Cc1ccccc1-2)c1ccc(-c2cccc([C@H]3CCCO3)c2Oc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C51H41F3N4O3/c52-51(53,54)23-24-55-29-31-26-36-21-22-44(47(48(36)56-30-31)40-13-6-12-39-37-10-3-1-8-34(37)27-42(39)40)58-50(59)33-19-17-32(18-20-33)38-11-5-14-41(45-16-7-25-60-45)49(38)61-46-28-35-9-2-4-15-43(35)57-46/h1-6,8-15,17-22,26,28,30,45,55,57H,7,16,23-25,27,29H2,(H,58,59)/t45-/m1/s1
InChIKeyZJNCCBBQEFPQHD-WBVITSLISA-N
MW814.91 g/mol
LogP12.56
Rot. Bonds11

About N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide

N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide (PubChem CID 152660844) has the molecular formula C51H41F3N4O3 and a molecular weight of 814.91 g/mol. Its IUPAC name is N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide
PubChem CID152660844
Molecular FormulaC51H41F3N4O3
Molecular Weight814.91 g/mol
Exact Mass814.31
IUPAC NameN-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc2cc(CNCCC(F)(F)F)cnc2c1-c1cccc2c1Cc1ccccc1-2)c1ccc(-c2cccc([C@H]3CCCO3)c2Oc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C51H41F3N4O3/c52-51(53,54)23-24-55-29-31-26-36-21-22-44(47(48(36)56-30-31)40-13-6-12-39-37-10-3-1-8-34(37)27-42(39)40)58-50(59)33-19-17-32(18-20-33)38-11-5-14-41(45-16-7-25-60-45)49(38)61-46-28-35-9-2-4-15-43(35)57-46/h1-6,8-15,17-22,26,28,30,45,55,57H,7,16,23-25,27,29H2,(H,58,59)/t45-/m1/s1
InChIKeyZJNCCBBQEFPQHD-WBVITSLISA-N
XLogP12.56
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.91
LogP ≤ 512.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide?
The IUPAC name of N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide (CID 152660844) is N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide?
The canonical SMILES for N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide is O=C(Nc1ccc2cc(CNCCC(F)(F)F)cnc2c1-c1cccc2c1Cc1ccccc1-2)c1ccc(-c2cccc([C@H]3CCCO3)c2Oc2cc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide?
The InChIKey is ZJNCCBBQEFPQHD-WBVITSLISA-N. The full InChI is InChI=1S/C51H41F3N4O3/c52-51(53,54)23-24-55-29-31-26-36-21-22-44(47(48(36)56-30-31)40-13-6-12-39-37-10-3-1-8-34(37)27-42(39)40)58-50(59)33-19-17-32(18-20-33)38-11-5-14-41(45-16-7-25-60-45)49(38)61-46-28-35-9-2-4-15-43(35)57-46/h1-6,8-15,17-22,26,28,30,45,55,57H,7,16,23-25,27,29H2,(H,58,59)/t45-/m1/s1.
What are the key properties of N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide?
N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide has a molecular weight of 814.91 g/mol, XLogP of 12.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(9H-fluoren-1-yl)-3-[(3,3,3-trifluoropropylamino)methyl]quinolin-7-yl]-4-[2-(1H-indol-2-yloxy)-3-[(2R)-oxolan-2-yl]phenyl]benzamide is sourced from PubChem (CID 152660844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).