3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one

C29H31F4N3O2 — CID 69402586

IUPAC3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(C=CN1CCC(C(CO)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C29H31F4N3O2/c30-21-1-2-26-22(15-21)23(16-34-26)18-5-11-36(12-6-18)27(17-37)19-3-8-35(9-4-19)10-7-28(38)20-13-24(31)29(33)25(32)14-20/h1-2,7,10,13-16,18-19,27,34,37H,3-6,8-9,11-12,17H2
InChIKeyWMYBETJPWNENSI-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.37
Rot. Bonds7

About 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one

3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 69402586) has the molecular formula C29H31F4N3O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID69402586
Molecular FormulaC29H31F4N3O2
Molecular Weight529.58 g/mol
Exact Mass529.24
IUPAC Name3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(C=CN1CCC(C(CO)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C29H31F4N3O2/c30-21-1-2-26-22(15-21)23(16-34-26)18-5-11-36(12-6-18)27(17-37)19-3-8-35(9-4-19)10-7-28(38)20-13-24(31)29(33)25(32)14-20/h1-2,7,10,13-16,18-19,27,34,37H,3-6,8-9,11-12,17H2
InChIKeyWMYBETJPWNENSI-UHFFFAOYSA-N
XLogP5.37
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 69402586) is 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one is O=C(C=CN1CCC(C(CO)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The InChIKey is WMYBETJPWNENSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O2/c30-21-1-2-26-22(15-21)23(16-34-26)18-5-11-36(12-6-18)27(17-37)19-3-8-35(9-4-19)10-7-28(38)20-13-24(31)29(33)25(32)14-20/h1-2,7,10,13-16,18-19,27,34,37H,3-6,8-9,11-12,17H2.
What are the key properties of 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one?
3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 529.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-1-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 69402586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).