(E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

C29H32F3N3O2 — CID 11713221

IUPAC(E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C29H32F3N3O2/c30-24-15-19(16-25(31)29(24)32)5-6-28(37)35-13-9-21(10-14-35)27(18-36)34-11-7-20(8-12-34)23-17-33-26-4-2-1-3-22(23)26/h1-6,15-17,20-21,27,33,36H,7-14,18H2/b6-5+/t27-/m0/s1
InChIKeyKXZARDUIYCLEFF-BLRKDVCKSA-N
MW511.59 g/mol
LogP5.08
Rot. Bonds6

About (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

(E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 11713221) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID11713221
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name(E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C29H32F3N3O2/c30-24-15-19(16-25(31)29(24)32)5-6-28(37)35-13-9-21(10-14-35)27(18-36)34-11-7-20(8-12-34)23-17-33-26-4-2-1-3-22(23)26/h1-6,15-17,20-21,27,33,36H,7-14,18H2/b6-5+/t27-/m0/s1
InChIKeyKXZARDUIYCLEFF-BLRKDVCKSA-N
XLogP5.08
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 11713221) is (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The InChIKey is KXZARDUIYCLEFF-BLRKDVCKSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c30-24-15-19(16-25(31)29(24)32)5-6-28(37)35-13-9-21(10-14-35)27(18-36)34-11-7-20(8-12-34)23-17-33-26-4-2-1-3-22(23)26/h1-6,15-17,20-21,27,33,36H,7-14,18H2/b6-5+/t27-/m0/s1.
What are the key properties of (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
(E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 511.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(1R)-2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 11713221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).