[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

C28H33F6N3O3 — CID 87826855

IUPAC[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(F)c(OC)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F6N3O3/c1-39-23-16-20(15-21(17-23)28(32,33)34)26(38)37-12-11-36(10-9-35-7-5-27(30,31)6-8-35)18-22(37)13-19-3-4-24(29)25(14-19)40-2/h3-4,14-17,22H,5-13,18H2,1-2H3/t22-/m1/s1
InChIKeyPABVGVRLMRKLAO-JOCHJYFZSA-N
MW573.58 g/mol
LogP4.96
Rot. Bonds8

About [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 87826855) has the molecular formula C28H33F6N3O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID87826855
Molecular FormulaC28H33F6N3O3
Molecular Weight573.58 g/mol
Exact Mass573.24
IUPAC Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(F)c(OC)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F6N3O3/c1-39-23-16-20(15-21(17-23)28(32,33)34)26(38)37-12-11-36(10-9-35-7-5-27(30,31)6-8-35)18-22(37)13-19-3-4-24(29)25(14-19)40-2/h3-4,14-17,22H,5-13,18H2,1-2H3/t22-/m1/s1
InChIKeyPABVGVRLMRKLAO-JOCHJYFZSA-N
XLogP4.96
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[(2R)-4-[2-[3,5-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826291
[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826495
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 87827936
[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87825806
[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 69420342
[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 69418415
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87825511
[3,5-bis(trifluoromethyl)phenyl]-[4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]-2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 57021652
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87824951
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826298
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-[2-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]ethyl]piperazin-1-yl]methanone
CID 87825380
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone
CID 87947253

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 87826855) is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(F)c(OC)c2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is PABVGVRLMRKLAO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33F6N3O3/c1-39-23-16-20(15-21(17-23)28(32,33)34)26(38)37-12-11-36(10-9-35-7-5-27(30,31)6-8-35)18-22(37)13-19-3-4-24(29)25(14-19)40-2/h3-4,14-17,22H,5-13,18H2,1-2H3/t22-/m1/s1.
What are the key properties of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 573.58 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87826855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).