[4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride

C26H30ClF3N2O3 — CID 164533568

IUPAC[4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(C2(O)CCNCC2)cc1)N1CC2CC(Oc3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C26H29F3N2O3.ClH/c27-26(28,29)21-5-7-22(8-6-21)34-23-13-18-15-31(16-19(18)14-23)24(32)17-1-3-20(4-2-17)25(33)9-11-30-12-10-25;/h1-8,18-19,23,30,33H,9-16H2;1H
InChIKeyUIGDDJUJDSOQFF-UHFFFAOYSA-N
MW510.98 g/mol
LogP4.63
Rot. Bonds4

About [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride

[4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride (PubChem CID 164533568) has the molecular formula C26H30ClF3N2O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride
PubChem CID164533568
Molecular FormulaC26H30ClF3N2O3
Molecular Weight510.98 g/mol
Exact Mass510.19
IUPAC Name[4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(C2(O)CCNCC2)cc1)N1CC2CC(Oc3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C26H29F3N2O3.ClH/c27-26(28,29)21-5-7-22(8-6-21)34-23-13-18-15-31(16-19(18)14-23)24(32)17-1-3-20(4-2-17)25(33)9-11-30-12-10-25;/h1-8,18-19,23,30,33H,9-16H2;1H
InChIKeyUIGDDJUJDSOQFF-UHFFFAOYSA-N
XLogP4.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

[4-(4-hydroxypiperidin-4-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533541
[4-(3-hydroxyoxetan-3-yl)phenyl]-[3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533378
[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533293
[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
CID 156537893
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 142651702
3-azabicyclo[3.2.2]nonan-3-yl-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methanone
CID 124560162
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
4-(3-hydroxyoxetan-3-yl)-N-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]benzamide
CID 164533270
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride?
The IUPAC name of [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride (CID 164533568) is [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride?
The canonical SMILES for [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride is Cl.O=C(c1ccc(C2(O)CCNCC2)cc1)N1CC2CC(Oc3ccc(C(F)(F)F)cc3)CC2C1.
What is the InChIKey of [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride?
The InChIKey is UIGDDJUJDSOQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3.ClH/c27-26(28,29)21-5-7-22(8-6-21)34-23-13-18-15-31(16-19(18)14-23)24(32)17-1-3-20(4-2-17)25(33)9-11-30-12-10-25;/h1-8,18-19,23,30,33H,9-16H2;1H.
What are the key properties of [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride?
[4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride has a molecular weight of 510.98 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxypiperidin-4-yl)phenyl]-[5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;hydrochloride is sourced from PubChem (CID 164533568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).