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

C26H28F6N2O2 — CID 11548035

IUPAC[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1[C@@H]1CN(C(=O)N2CCCC2)CC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-17-6-2-3-7-21(17)22-15-34(24(35)33-9-4-5-10-33)11-8-23(22)36-16-18-12-19(25(27,28)29)14-20(13-18)26(30,31)32/h2-3,6-7,12-14,22-23H,4-5,8-11,15-16H2,1H3/t22-,23-/m0/s1
InChIKeyWPDZEOAQXKRIHU-GOTSBHOMSA-N
MW514.51 g/mol
LogP6.62
Rot. Bonds4

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

[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 11548035) has the molecular formula C26H28F6N2O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID11548035
Molecular FormulaC26H28F6N2O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1[C@@H]1CN(C(=O)N2CCCC2)CC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-17-6-2-3-7-21(17)22-15-34(24(35)33-9-4-5-10-33)11-8-23(22)36-16-18-12-19(25(27,28)29)14-20(13-18)26(30,31)32/h2-3,6-7,12-14,22-23H,4-5,8-11,15-16H2,1H3/t22-,23-/m0/s1
InChIKeyWPDZEOAQXKRIHU-GOTSBHOMSA-N
XLogP6.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-(2-methylphenyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 87788292
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
CID 11596867
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606833
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 87677853

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 11548035) is [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone is Cc1ccccc1[C@@H]1CN(C(=O)N2CCCC2)CC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WPDZEOAQXKRIHU-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H28F6N2O2/c1-17-6-2-3-7-21(17)22-15-34(24(35)33-9-4-5-10-33)11-8-23(22)36-16-18-12-19(25(27,28)29)14-20(13-18)26(30,31)32/h2-3,6-7,12-14,22-23H,4-5,8-11,15-16H2,1H3/t22-,23-/m0/s1.
What are the key properties of [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone?
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 514.51 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 11548035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).