[4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole

C26H29F3N2O3 — CID 156815866

IUPAC[4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
SMILESFc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.O=C(C1CCC1)N1CCC(CO)(CO)CC1
InChIInChI=1S/C14H8F3N.C12H21NO3/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;14-8-12(9-15)4-6-13(7-5-12)11(16)10-2-1-3-10/h1-7,18H;10,14-15H,1-9H2
InChIKeyHDRAMNZHZZAMCE-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.63
Rot. Bonds4

About [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole

[4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole (PubChem CID 156815866) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole.

Molecular Properties

Compound Name[4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
PubChem CID156815866
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name[4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole
SMILESFc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.O=C(C1CCC1)N1CCC(CO)(CO)CC1
InChIInChI=1S/C14H8F3N.C12H21NO3/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;14-8-12(9-15)4-6-13(7-5-12)11(16)10-2-1-3-10/h1-7,18H;10,14-15H,1-9H2
InChIKeyHDRAMNZHZZAMCE-UHFFFAOYSA-N
XLogP4.63
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The IUPAC name of [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole (CID 156815866) is [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole.
What is the SMILES notation for [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The canonical SMILES for [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole is Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1.O=C(C1CCC1)N1CCC(CO)(CO)CC1.
What is the InChIKey of [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The InChIKey is HDRAMNZHZZAMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N.C12H21NO3/c15-10-3-1-8(2-4-10)13-6-9-5-11(16)7-12(17)14(9)18-13;14-8-12(9-15)4-6-13(7-5-12)11(16)10-2-1-3-10/h1-7,18H;10,14-15H,1-9H2.
What are the key properties of [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
[4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole has a molecular weight of 474.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(hydroxymethyl)piperidin-1-yl]-cyclobutylmethanone;5,7-difluoro-2-(4-fluorophenyl)-1H-indole is sourced from PubChem (CID 156815866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).