3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one

C30H37F3N4O3 — CID 143495706

IUPAC3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCC(N2C(=O)C(CCCCO)c3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C30H37F3N4O3/c31-30(32,33)23-4-5-27-26(19-23)25(3-1-2-18-38)29(40)37(27)24-10-16-36(17-11-24)28(39)22-8-14-35(15-9-22)20-21-6-12-34-13-7-21/h4-7,12-13,19,22,24-25,38H,1-3,8-11,14-18,20H2
InChIKeyZMJHWTXYSWJHCP-UHFFFAOYSA-N
MW558.65 g/mol
LogP4.60
Rot. Bonds8

About 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one

3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one (PubChem CID 143495706) has the molecular formula C30H37F3N4O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one
PubChem CID143495706
Molecular FormulaC30H37F3N4O3
Molecular Weight558.65 g/mol
Exact Mass558.28
IUPAC Name3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCC(N2C(=O)C(CCCCO)c3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C30H37F3N4O3/c31-30(32,33)23-4-5-27-26(19-23)25(3-1-2-18-38)29(40)37(27)24-10-16-36(17-11-24)28(39)22-8-14-35(15-9-22)20-21-6-12-34-13-7-21/h4-7,12-13,19,22,24-25,38H,1-3,8-11,14-18,20H2
InChIKeyZMJHWTXYSWJHCP-UHFFFAOYSA-N
XLogP4.60
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
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 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one?
The IUPAC name of 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one (CID 143495706) is 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one.
What is the SMILES notation for 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one?
The canonical SMILES for 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one is O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(N2C(=O)C(CCCCO)c3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one?
The InChIKey is ZMJHWTXYSWJHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c31-30(32,33)23-4-5-27-26(19-23)25(3-1-2-18-38)29(40)37(27)24-10-16-36(17-11-24)28(39)22-8-14-35(15-9-22)20-21-6-12-34-13-7-21/h4-7,12-13,19,22,24-25,38H,1-3,8-11,14-18,20H2.
What are the key properties of 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one?
3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one has a molecular weight of 558.65 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)-3H-indol-2-one is sourced from PubChem (CID 143495706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).