[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone

C23H31F4N3O2 — CID 145191882

IUPAC[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone
SMILESCC1CCCN(C2CC[C@H](C(=O)N3CCN(c4cc(F)cc(C(F)(F)F)c4)CC3)OC2)C1
InChIInChI=1S/C23H31F4N3O2/c1-16-3-2-6-30(14-16)19-4-5-21(32-15-19)22(31)29-9-7-28(8-10-29)20-12-17(23(25,26)27)11-18(24)13-20/h11-13,16,19,21H,2-10,14-15H2,1H3/t16?,19?,21-/m1/s1
InChIKeyXCGNJMSWGHUGCX-VFIGECHUSA-N
MW457.51 g/mol
LogP3.77
Rot. Bonds3

About [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone

[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone (PubChem CID 145191882) has the molecular formula C23H31F4N3O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone
PubChem CID145191882
Molecular FormulaC23H31F4N3O2
Molecular Weight457.51 g/mol
Exact Mass457.24
IUPAC Name[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone
SMILESCC1CCCN(C2CC[C@H](C(=O)N3CCN(c4cc(F)cc(C(F)(F)F)c4)CC3)OC2)C1
InChIInChI=1S/C23H31F4N3O2/c1-16-3-2-6-30(14-16)19-4-5-21(32-15-19)22(31)29-9-7-28(8-10-29)20-12-17(23(25,26)27)11-18(24)13-20/h11-13,16,19,21H,2-10,14-15H2,1H3/t16?,19?,21-/m1/s1
InChIKeyXCGNJMSWGHUGCX-VFIGECHUSA-N
XLogP3.77
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-fluoro-5-methylphenyl)methanone
CID 79704810
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
2-fluoro-5-[4-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]benzoic acid
CID 166797141
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 58305493
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 58305424
1-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022301
1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 42520939
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38104074
methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate
CID 145191711
(1-cyclopentylpyrrolidin-3-yl)-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methanone
CID 155199467
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44547575

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone?
The IUPAC name of [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone (CID 145191882) is [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone.
What is the SMILES notation for [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone?
The canonical SMILES for [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone is CC1CCCN(C2CC[C@H](C(=O)N3CCN(c4cc(F)cc(C(F)(F)F)c4)CC3)OC2)C1.
What is the InChIKey of [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone?
The InChIKey is XCGNJMSWGHUGCX-VFIGECHUSA-N. The full InChI is InChI=1S/C23H31F4N3O2/c1-16-3-2-6-30(14-16)19-4-5-21(32-15-19)22(31)29-9-7-28(8-10-29)20-12-17(23(25,26)27)11-18(24)13-20/h11-13,16,19,21H,2-10,14-15H2,1H3/t16?,19?,21-/m1/s1.
What are the key properties of [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone?
[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone has a molecular weight of 457.51 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(2R)-5-(3-methylpiperidin-1-yl)oxan-2-yl]methanone is sourced from PubChem (CID 145191882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).