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

C29H32F3N3O3 — CID 23633448

IUPAC(E)-1-[4-hydroxy-4-[1-hydroxy-2-[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(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C29H32F3N3O3/c30-23-15-19(16-24(31)28(23)32)5-6-27(37)35-13-9-29(38,10-14-35)26(36)18-34-11-7-20(8-12-34)22-17-33-25-4-2-1-3-21(22)25/h1-6,15-17,20,26,33,36,38H,7-14,18H2/b6-5+
InChIKeyHWMCASJAKKBTTF-AATRIKPKSA-N
MW527.59 g/mol
LogP4.19
Rot. Bonds6

About (E)-1-[4-hydroxy-4-[1-hydroxy-2-[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-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 23633448) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-4-[1-hydroxy-2-[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-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID23633448
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name(E)-1-[4-hydroxy-4-[1-hydroxy-2-[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(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C29H32F3N3O3/c30-23-15-19(16-24(31)28(23)32)5-6-27(37)35-13-9-29(38,10-14-35)26(36)18-34-11-7-20(8-12-34)22-17-33-25-4-2-1-3-21(22)25/h1-6,15-17,20,26,33,36,38H,7-14,18H2/b6-5+
InChIKeyHWMCASJAKKBTTF-AATRIKPKSA-N
XLogP4.19
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
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 (E)-1-[4-hydroxy-4-[1-hydroxy-2-[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-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 23633448) is (E)-1-[4-hydroxy-4-[1-hydroxy-2-[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-hydroxy-4-[1-hydroxy-2-[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-hydroxy-4-[1-hydroxy-2-[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(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-1-[4-hydroxy-4-[1-hydroxy-2-[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 HWMCASJAKKBTTF-AATRIKPKSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c30-23-15-19(16-24(31)28(23)32)5-6-27(37)35-13-9-29(38,10-14-35)26(36)18-34-11-7-20(8-12-34)22-17-33-25-4-2-1-3-21(22)25/h1-6,15-17,20,26,33,36,38H,7-14,18H2/b6-5+.
What are the key properties of (E)-1-[4-hydroxy-4-[1-hydroxy-2-[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-hydroxy-4-[1-hydroxy-2-[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 527.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-4-[1-hydroxy-2-[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 23633448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).