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

C68H80F8N8O8 — CID 159685321

IUPAC(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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]c4ccc(N5CCOCC5)cc34)CC2)CC1.O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccc(N5CCOCC5)cc34)CC2)CC1
InChIInChI=1S/C35H40F6N4O4.C33H40F2N4O4/c36-34(37,38)25-17-23(18-26(19-25)35(39,40)41)1-4-32(47)45-11-7-33(48,8-12-45)31(46)22-43-9-5-24(6-10-43)29-21-42-30-3-2-27(20-28(29)30)44-13-15-49-16-14-44;34-25-17-23(18-26(35)19-25)1-4-32(41)39-11-7-33(42,8-12-39)31(40)22-37-9-5-24(6-10-37)29-21-36-30-3-2-27(20-28(29)30)38-13-15-43-16-14-38/h1-4,17-21,24,31,42,46,48H,5-16,22H2;1-4,17-21,24,31,36,40,42H,5-16,22H2/b2*4-1+
InChIKeyMVSHTXKFPWDPEY-FIHNCOCPSA-N
MW1289.42 g/mol
LogP9.54
Rot. Bonds14

About (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159685321) has the molecular formula C68H80F8N8O8 and a molecular weight of 1289.42 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID159685321
Molecular FormulaC68H80F8N8O8
Molecular Weight1289.42 g/mol
Exact Mass1288.60
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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]c4ccc(N5CCOCC5)cc34)CC2)CC1.O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccc(N5CCOCC5)cc34)CC2)CC1
InChIInChI=1S/C35H40F6N4O4.C33H40F2N4O4/c36-34(37,38)25-17-23(18-26(19-25)35(39,40)41)1-4-32(47)45-11-7-33(48,8-12-45)31(46)22-43-9-5-24(6-10-43)29-21-42-30-3-2-27(20-28(29)30)44-13-15-49-16-14-44;34-25-17-23(18-26(35)19-25)1-4-32(41)39-11-7-33(42,8-12-39)31(40)22-37-9-5-24(6-10-37)29-21-36-30-3-2-27(20-28(29)30)38-13-15-43-16-14-38/h1-4,17-21,24,31,42,46,48H,5-16,22H2;1-4,17-21,24,31,36,40,42H,5-16,22H2/b2*4-1+
InChIKeyMVSHTXKFPWDPEY-FIHNCOCPSA-N
XLogP9.54
TPSA184.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001289.42
LogP ≤ 59.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 159685321) is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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]c4ccc(N5CCOCC5)cc34)CC2)CC1.O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccc(N5CCOCC5)cc34)CC2)CC1.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MVSHTXKFPWDPEY-FIHNCOCPSA-N. The full InChI is InChI=1S/C35H40F6N4O4.C33H40F2N4O4/c36-34(37,38)25-17-23(18-26(19-25)35(39,40)41)1-4-32(47)45-11-7-33(48,8-12-45)31(46)22-43-9-5-24(6-10-43)29-21-42-30-3-2-27(20-28(29)30)44-13-15-49-16-14-44;34-25-17-23(18-26(35)19-25)1-4-32(41)39-11-7-33(42,8-12-39)31(40)22-37-9-5-24(6-10-37)29-21-36-30-3-2-27(20-28(29)30)38-13-15-43-16-14-38/h1-4,17-21,24,31,42,46,48H,5-16,22H2;1-4,17-21,24,31,36,40,42H,5-16,22H2/b2*4-1+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-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-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1289.42 g/mol, XLogP of 9.54, 14 rotatable bonds, 6 hydrogen bond donors, and 12 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-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159685321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).