3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C30H34F3N3O3 — CID 69415818

IUPAC3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H34F3N3O3/c31-30(32,33)23-5-3-4-22(18-23)27(37)10-15-35-16-11-29(39,12-17-35)28(38)20-36-13-8-21(9-14-36)25-19-34-26-7-2-1-6-24(25)26/h1-7,10,15,18-19,21,28,34,38-39H,8-9,11-14,16-17,20H2
InChIKeyLYVKBRHTRMKPGL-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.95
Rot. Bonds7

About 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 69415818) has the molecular formula C30H34F3N3O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID69415818
Molecular FormulaC30H34F3N3O3
Molecular Weight541.61 g/mol
Exact Mass541.26
IUPAC Name3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H34F3N3O3/c31-30(32,33)23-5-3-4-22(18-23)27(37)10-15-35-16-11-29(39,12-17-35)28(38)20-36-13-8-21(9-14-36)25-19-34-26-7-2-1-6-24(25)26/h1-7,10,15,18-19,21,28,34,38-39H,8-9,11-14,16-17,20H2
InChIKeyLYVKBRHTRMKPGL-UHFFFAOYSA-N
XLogP4.95
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 69415818) is 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is LYVKBRHTRMKPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O3/c31-30(32,33)23-5-3-4-22(18-23)27(37)10-15-35-16-11-29(39,12-17-35)28(38)20-36-13-8-21(9-14-36)25-19-34-26-7-2-1-6-24(25)26/h1-7,10,15,18-19,21,28,34,38-39H,8-9,11-14,16-17,20H2.
What are the key properties of 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 541.61 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 69415818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).