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

C31H33F6N3O3 — CID 23633449

IUPAC(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C31H33F6N3O3/c32-30(33,34)22-15-20(16-23(17-22)31(35,36)37)5-6-28(42)40-13-9-29(43,10-14-40)27(41)19-39-11-7-21(8-12-39)25-18-38-26-4-2-1-3-24(25)26/h1-6,15-18,21,27,38,41,43H,7-14,19H2/b6-5+
InChIKeyNCLJXWFAIAZLSS-AATRIKPKSA-N
MW609.61 g/mol
LogP5.81
Rot. Bonds6

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

(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 23633449) has the molecular formula C31H33F6N3O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID23633449
Molecular FormulaC31H33F6N3O3
Molecular Weight609.61 g/mol
Exact Mass609.24
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C31H33F6N3O3/c32-30(33,34)22-15-20(16-23(17-22)31(35,36)37)5-6-28(42)40-13-9-29(43,10-14-40)27(41)19-39-11-7-21(8-12-39)25-18-38-26-4-2-1-3-24(25)26/h1-6,15-18,21,27,38,41,43H,7-14,19H2/b6-5+
InChIKeyNCLJXWFAIAZLSS-AATRIKPKSA-N
XLogP5.81
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 23633449) is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NCLJXWFAIAZLSS-AATRIKPKSA-N. The full InChI is InChI=1S/C31H33F6N3O3/c32-30(33,34)22-15-20(16-23(17-22)31(35,36)37)5-6-28(42)40-13-9-29(43,10-14-40)27(41)19-39-11-7-21(8-12-39)25-18-38-26-4-2-1-3-24(25)26/h1-6,15-18,21,27,38,41,43H,7-14,19H2/b6-5+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 609.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 23633449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).