(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine

C31H29F6N3O3S — CID 10627872

IUPAC(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine
SMILESCc1ccc(S(=O)(=O)n2cnc(CN3CCC[C@H](OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C31H29F6N3O3S/c1-21-9-11-27(12-10-21)44(41,42)40-18-26(38-20-40)17-39-13-5-8-28(29(39)23-6-3-2-4-7-23)43-19-22-14-24(30(32,33)34)16-25(15-22)31(35,36)37/h2-4,6-7,9-12,14-16,18,20,28-29H,5,8,13,17,19H2,1H3/t28-,29-/m0/s1
InChIKeyAKCGSZPTUJNGBI-VMPREFPWSA-N
MW637.65 g/mol
LogP7.39
Rot. Bonds8

About (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine

(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine (PubChem CID 10627872) has the molecular formula C31H29F6N3O3S and a molecular weight of 637.65 g/mol. Its IUPAC name is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine
PubChem CID10627872
Molecular FormulaC31H29F6N3O3S
Molecular Weight637.65 g/mol
Exact Mass637.18
IUPAC Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine
SMILESCc1ccc(S(=O)(=O)n2cnc(CN3CCC[C@H](OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C31H29F6N3O3S/c1-21-9-11-27(12-10-21)44(41,42)40-18-26(38-20-40)17-39-13-5-8-28(29(39)23-6-3-2-4-7-23)43-19-22-14-24(30(32,33)34)16-25(15-22)31(35,36)37/h2-4,6-7,9-12,14-16,18,20,28-29H,5,8,13,17,19H2,1H3/t28-,29-/m0/s1
InChIKeyAKCGSZPTUJNGBI-VMPREFPWSA-N
XLogP7.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
CID 10480465
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
CID 19379348
2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile
CID 54276036
N,N-dimethyl-1-[5-[[3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine
CID 18942161
N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride
CID 67717675
2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
CID 118886691
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetamide
CID 10298340
5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde
CID 174462319
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
CID 19379336
(2S,3S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 158310806
(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 11568371
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine?
The IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine (CID 10627872) is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine.
What is the SMILES notation for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine?
The canonical SMILES for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine is Cc1ccc(S(=O)(=O)n2cnc(CN3CCC[C@H](OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3c3ccccc3)c2)cc1.
What is the InChIKey of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine?
The InChIKey is AKCGSZPTUJNGBI-VMPREFPWSA-N. The full InChI is InChI=1S/C31H29F6N3O3S/c1-21-9-11-27(12-10-21)44(41,42)40-18-26(38-20-40)17-39-13-5-8-28(29(39)23-6-3-2-4-7-23)43-19-22-14-24(30(32,33)34)16-25(15-22)31(35,36)37/h2-4,6-7,9-12,14-16,18,20,28-29H,5,8,13,17,19H2,1H3/t28-,29-/m0/s1.
What are the key properties of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine?
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine has a molecular weight of 637.65 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine is sourced from PubChem (CID 10627872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).