[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C23H29F3N4O2 — CID 56857620

IUPAC[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1ccnc1CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C23H29F3N4O2/c1-28-10-7-27-21(28)15-29-13-17(11-18(14-29)22(31)30-8-2-3-9-30)16-32-20-6-4-5-19(12-20)23(24,25)26/h4-7,10,12,17-18H,2-3,8-9,11,13-16H2,1H3/t17-,18+/m0/s1
InChIKeyMXBQGLGHTKJYIG-ZWKOTPCHSA-N
MW450.51 g/mol
LogP3.58
Rot. Bonds6

About [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56857620) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID56857620
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Name[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1ccnc1CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C23H29F3N4O2/c1-28-10-7-27-21(28)15-29-13-17(11-18(14-29)22(31)30-8-2-3-9-30)16-32-20-6-4-5-19(12-20)23(24,25)26/h4-7,10,12,17-18H,2-3,8-9,11,13-16H2,1H3/t17-,18+/m0/s1
InChIKeyMXBQGLGHTKJYIG-ZWKOTPCHSA-N
XLogP3.58
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56855813
(3R,5S)-N-cyclopentyl-5-[(3-fluorophenoxy)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56852156
[(3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56853154
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
CID 56855053
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[(4-methoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 56854660
[3-(dimethylamino)pyrrolidin-1-yl]-[(3R,5S)-1-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]methanone
CID 56853859
(3R,5S)-1-benzyl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56859409
(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56858217
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56857310
(3R)-1-[(1-methylimidazol-2-yl)methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine
CID 95539312
[(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56852965
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
CID 56852371

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 56857620) is [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is Cn1ccnc1CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCCC2)C1.
What is the InChIKey of [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MXBQGLGHTKJYIG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-28-10-7-27-21(28)15-29-13-17(11-18(14-29)22(31)30-8-2-3-9-30)16-32-20-6-4-5-19(12-20)23(24,25)26/h4-7,10,12,17-18H,2-3,8-9,11,13-16H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 450.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56857620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).