4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)

C118H134F6N10O8 — CID 163705171

IUPAC4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)
SMILESNCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1.O=C(CCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1)C(F)(F)F.O=C(CCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1)C(F)(F)F.O=C1c2ccccc2C(=O)N1CCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1
InChIInChI=1S/C34H35N3O3.2C29H33F3N2O2.C26H33N3O/c38-33-31-17-1-2-18-32(31)34(39)37(33)21-7-8-22-40-30-24-26(11-9-15-28-13-3-5-19-35-28)23-27(25-30)12-10-16-29-14-4-6-20-36-29;2*30-29(31,32)28(35)16-2-1-7-19-36-27-21-23(10-8-14-25-12-3-5-17-33-25)20-24(22-27)11-9-15-26-13-4-6-18-34-26;27-15-3-6-18-30-26-20-22(9-7-13-24-11-1-4-16-28-24)19-23(21-26)10-8-14-25-12-2-5-17-29-25/h1-6,13-14,17-20,23-25H,7-12,15-16,21-22H2;2*3-6,12-13,17-18,20-22H,1-2,7-11,14-16,19H2;1-2,4-5,11-12,16-17,19-21H,3,6-10,13-15,18,27H2
InChIKeyKELHSRFCEJLSAT-UHFFFAOYSA-N
MW1934.42 g/mol
LogP25.02
Rot. Bonds57

About 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)

4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one) (PubChem CID 163705171) has the molecular formula C118H134F6N10O8 and a molecular weight of 1934.42 g/mol. Its IUPAC name is 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one).

Molecular Properties

Compound Name4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)
PubChem CID163705171
Molecular FormulaC118H134F6N10O8
Molecular Weight1934.42 g/mol
Exact Mass1933.03
IUPAC Name4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)
SMILESNCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1.O=C(CCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1)C(F)(F)F.O=C(CCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1)C(F)(F)F.O=C1c2ccccc2C(=O)N1CCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1
InChIInChI=1S/C34H35N3O3.2C29H33F3N2O2.C26H33N3O/c38-33-31-17-1-2-18-32(31)34(39)37(33)21-7-8-22-40-30-24-26(11-9-15-28-13-3-5-19-35-28)23-27(25-30)12-10-16-29-14-4-6-20-36-29;2*30-29(31,32)28(35)16-2-1-7-19-36-27-21-23(10-8-14-25-12-3-5-17-33-25)20-24(22-27)11-9-15-26-13-4-6-18-34-26;27-15-3-6-18-30-26-20-22(9-7-13-24-11-1-4-16-28-24)19-23(21-26)10-8-14-25-12-2-5-17-29-25/h1-6,13-14,17-20,23-25H,7-12,15-16,21-22H2;2*3-6,12-13,17-18,20-22H,1-2,7-11,14-16,19H2;1-2,4-5,11-12,16-17,19-21H,3,6-10,13-15,18,27H2
InChIKeyKELHSRFCEJLSAT-UHFFFAOYSA-N
XLogP25.02
TPSA237.58 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds57
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001934.42
LogP ≤ 525.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)?
The IUPAC name of 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one) (CID 163705171) is 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one).
What is the SMILES notation for 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)?
The canonical SMILES for 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one) is NCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1.O=C(CCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1)C(F)(F)F.O=C(CCCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1)C(F)(F)F.O=C1c2ccccc2C(=O)N1CCCCOc1cc(CCCc2ccccn2)cc(CCCc2ccccn2)c1.
What is the InChIKey of 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)?
The InChIKey is KELHSRFCEJLSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3.2C29H33F3N2O2.C26H33N3O/c38-33-31-17-1-2-18-32(31)34(39)37(33)21-7-8-22-40-30-24-26(11-9-15-28-13-3-5-19-35-28)23-27(25-30)12-10-16-29-14-4-6-20-36-29;2*30-29(31,32)28(35)16-2-1-7-19-36-27-21-23(10-8-14-25-12-3-5-17-33-25)20-24(22-27)11-9-15-26-13-4-6-18-34-26;27-15-3-6-18-30-26-20-22(9-7-13-24-11-1-4-16-28-24)19-23(21-26)10-8-14-25-12-2-5-17-29-25/h1-6,13-14,17-20,23-25H,7-12,15-16,21-22H2;2*3-6,12-13,17-18,20-22H,1-2,7-11,14-16,19H2;1-2,4-5,11-12,16-17,19-21H,3,6-10,13-15,18,27H2.
What are the key properties of 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one)?
4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one) has a molecular weight of 1934.42 g/mol, XLogP of 25.02, 57 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butan-1-amine;2-[4-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]butyl]isoindole-1,3-dione;bis(7-[3,5-bis(3-pyridin-2-ylpropyl)phenoxy]-1,1,1-trifluoroheptan-2-one) is sourced from PubChem (CID 163705171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).