1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

C27H30F4N2O2 — CID 76839726

IUPAC1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H30F4N2O2/c28-22-4-2-19(3-5-22)20-7-11-32(12-8-20)25(17-34)21-9-13-33(14-10-21)26(35)6-1-18-15-23(29)27(31)24(30)16-18/h1-6,15-16,20-21,25,34H,7-14,17H2
InChIKeyIWBWXZLOZYEBFZ-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.74
Rot. Bonds6

About 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 76839726) has the molecular formula C27H30F4N2O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID76839726
Molecular FormulaC27H30F4N2O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H30F4N2O2/c28-22-4-2-19(3-5-22)20-7-11-32(12-8-20)25(17-34)21-9-13-33(14-10-21)26(35)6-1-18-15-23(29)27(31)24(30)16-18/h1-6,15-16,20-21,25,34H,7-14,17H2
InChIKeyIWBWXZLOZYEBFZ-UHFFFAOYSA-N
XLogP4.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 58617642
3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839761
1-[4-[1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 76839732
1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 76839729
3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839744
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]formamide
CID 154193945
3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 69450143
2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 23656431
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214
(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 142689002
(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606147

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 76839726) is 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is O=C(C=Cc1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The InChIKey is IWBWXZLOZYEBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N2O2/c28-22-4-2-19(3-5-22)20-7-11-32(12-8-20)25(17-34)21-9-13-33(14-10-21)26(35)6-1-18-15-23(29)27(31)24(30)16-18/h1-6,15-16,20-21,25,34H,7-14,17H2.
What are the key properties of 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 490.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 76839726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).