[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone

C27H24F6N2O2 — CID 87788292

IUPAC[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccccc1[C@@H]1CCN(C(=O)c2ccncc2)C[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F6N2O2/c1-17-4-2-3-5-22(17)23-8-11-35(25(36)19-6-9-34-10-7-19)15-24(23)37-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h2-7,9-10,12-14,23-24H,8,11,15-16H2,1H3/t23-,24-/m0/s1
InChIKeyJOOOIWLSUNIUCH-ZEQRLZLVSA-N
MW522.49 g/mol
LogP6.64
Rot. Bonds5

About [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone

[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 87788292) has the molecular formula C27H24F6N2O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID87788292
Molecular FormulaC27H24F6N2O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone
SMILESCc1ccccc1[C@@H]1CCN(C(=O)c2ccncc2)C[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F6N2O2/c1-17-4-2-3-5-22(17)23-8-11-35(25(36)19-6-9-34-10-7-19)15-24(23)37-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h2-7,9-10,12-14,23-24H,8,11,15-16H2,1H3/t23-,24-/m0/s1
InChIKeyJOOOIWLSUNIUCH-ZEQRLZLVSA-N
XLogP6.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 11584639
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 11548035
(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
CID 11596867
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 86606821
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 155721033
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(2-methylphenyl)-2-(4-oxoazepan-1-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 143517519
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606833
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone (CID 87788292) is [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone is Cc1ccccc1[C@@H]1CCN(C(=O)c2ccncc2)C[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is JOOOIWLSUNIUCH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H24F6N2O2/c1-17-4-2-3-5-22(17)23-8-11-35(25(36)19-6-9-34-10-7-19)15-24(23)37-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33/h2-7,9-10,12-14,23-24H,8,11,15-16H2,1H3/t23-,24-/m0/s1.
What are the key properties of [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone?
[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 522.49 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 87788292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).