[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone

C30H37F3N2O2 — CID 162613575

IUPAC[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3ccc(OCC4CCN(CC5(C(F)(F)F)CCC5)CC4)cc3)cc2)C1
InChIInChI=1S/C30H37F3N2O2/c1-22-11-18-35(19-22)28(36)26-5-3-24(4-6-26)25-7-9-27(10-8-25)37-20-23-12-16-34(17-13-23)21-29(14-2-15-29)30(31,32)33/h3-10,22-23H,2,11-21H2,1H3/t22-/m0/s1
InChIKeyVSHPSGCKVWTBFY-QFIPXVFZSA-N
MW514.63 g/mol
LogP6.66
Rot. Bonds7

About [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone

[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone (PubChem CID 162613575) has the molecular formula C30H37F3N2O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone
PubChem CID162613575
Molecular FormulaC30H37F3N2O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Name[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3ccc(OCC4CCN(CC5(C(F)(F)F)CCC5)CC4)cc3)cc2)C1
InChIInChI=1S/C30H37F3N2O2/c1-22-11-18-35(19-22)28(36)26-5-3-24(4-6-26)25-7-9-27(10-8-25)37-20-23-12-16-34(17-13-23)21-29(14-2-15-29)30(31,32)33/h3-10,22-23H,2,11-21H2,1H3/t22-/m0/s1
InChIKeyVSHPSGCKVWTBFY-QFIPXVFZSA-N
XLogP6.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118126271
[(3S)-3-hydroxypiperidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017566
(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017000
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017622
[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017197
1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine
CID 146229037
2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 146229160
methyl 3-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoate
CID 90018128
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 72699662
[4-[4-[[1-(2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 134420597
[4-[4-[[1-[(1-fluorocyclohexyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 134420631

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone?
The IUPAC name of [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone (CID 162613575) is [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone.
What is the SMILES notation for [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone?
The canonical SMILES for [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone is C[C@H]1CCN(C(=O)c2ccc(-c3ccc(OCC4CCN(CC5(C(F)(F)F)CCC5)CC4)cc3)cc2)C1.
What is the InChIKey of [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone?
The InChIKey is VSHPSGCKVWTBFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H37F3N2O2/c1-22-11-18-35(19-22)28(36)26-5-3-24(4-6-26)25-7-9-27(10-8-25)37-20-23-12-16-34(17-13-23)21-29(14-2-15-29)30(31,32)33/h3-10,22-23H,2,11-21H2,1H3/t22-/m0/s1.
What are the key properties of [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone?
[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone has a molecular weight of 514.63 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone is sourced from PubChem (CID 162613575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).