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

C28H26F6N2O2 — CID 11584639

IUPAC1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESCc1ccccc1[C@@H]1CN(C(=O)Cc2ccncc2)CC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F6N2O2/c1-18-4-2-3-5-23(18)24-16-36(26(37)14-19-6-9-35-10-7-19)11-8-25(24)38-17-20-12-21(27(29,30)31)15-22(13-20)28(32,33)34/h2-7,9-10,12-13,15,24-25H,8,11,14,16-17H2,1H3/t24-,25-/m0/s1
InChIKeyWHOFGBFWVYABKQ-DQEYMECFSA-N
MW536.52 g/mol
LogP6.57
Rot. Bonds6

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

1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 11584639) has the molecular formula C28H26F6N2O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID11584639
Molecular FormulaC28H26F6N2O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESCc1ccccc1[C@@H]1CN(C(=O)Cc2ccncc2)CC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F6N2O2/c1-18-4-2-3-5-23(18)24-16-36(26(37)14-19-6-9-35-10-7-19)11-8-25(24)38-17-20-12-21(27(29,30)31)15-22(13-20)28(32,33)34/h2-7,9-10,12-13,15,24-25H,8,11,14,16-17H2,1H3/t24-,25-/m0/s1
InChIKeyWHOFGBFWVYABKQ-DQEYMECFSA-N
XLogP6.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 11548035
[(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
(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
CID 11596867
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606833
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-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
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
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone (CID 11584639) is 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone is Cc1ccccc1[C@@H]1CN(C(=O)Cc2ccncc2)CC[C@@H]1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is WHOFGBFWVYABKQ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H26F6N2O2/c1-18-4-2-3-5-23(18)24-16-36(26(37)14-19-6-9-35-10-7-19)11-8-25(24)38-17-20-12-21(27(29,30)31)15-22(13-20)28(32,33)34/h2-7,9-10,12-13,15,24-25H,8,11,14,16-17H2,1H3/t24-,25-/m0/s1.
What are the key properties of 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone?
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 536.52 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 11584639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).