3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one

C25H29ClF3N3O2 — CID 90617254

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1
InChIInChI=1S/C25H29ClF3N3O2/c26-23-3-1-18(17-22(23)25(27,28)29)2-4-24(33)32-13-7-19(8-14-32)31-15-9-21(10-16-31)34-20-5-11-30-12-6-20/h1,3,5-6,11-12,17,19,21H,2,4,7-10,13-16H2
InChIKeyLRYPJSNHXVRFCH-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.22
Rot. Bonds6

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 90617254) has the molecular formula C25H29ClF3N3O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
PubChem CID90617254
Molecular FormulaC25H29ClF3N3O2
Molecular Weight495.97 g/mol
Exact Mass495.19
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1
InChIInChI=1S/C25H29ClF3N3O2/c26-23-3-1-18(17-22(23)25(27,28)29)2-4-24(33)32-13-7-19(8-14-32)31-15-9-21(10-16-31)34-20-5-11-30-12-6-20/h1,3,5-6,11-12,17,19,21H,2,4,7-10,13-16H2
InChIKeyLRYPJSNHXVRFCH-UHFFFAOYSA-N
XLogP5.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,6-dichlorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617235
3-(4-phenylmethoxyphenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617225
2-(4-fluorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617113
2-(2-chlorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617138
3-phenylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617160
1-[2-oxo-2-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 90617118
2-cyclopentylsulfanyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617346
3,3-diphenyl-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617358
cyclobutyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617078
1,2-oxazol-5-yl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617084
4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide
CID 173094891
2-(4-ethoxyphenoxy)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617176

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one (CID 90617254) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(N2CCC(Oc3ccncc3)CC2)CC1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is LRYPJSNHXVRFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O2/c26-23-3-1-18(17-22(23)25(27,28)29)2-4-24(33)32-13-7-19(8-14-32)31-15-9-21(10-16-31)34-20-5-11-30-12-6-20/h1,3,5-6,11-12,17,19,21H,2,4,7-10,13-16H2.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 495.97 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90617254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).