[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone

C31H34F6N4O2 — CID 87677853

IUPAC[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
SMILESCn1ccnc1CN1CCC(C(=O)N2CC[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C31H34F6N4O2/c1-39-14-10-38-28(39)19-40-11-7-23(8-12-40)29(42)41-13-9-27(26(18-41)22-5-3-2-4-6-22)43-20-21-15-24(30(32,33)34)17-25(16-21)31(35,36)37/h2-6,10,14-17,23,26-27H,7-9,11-13,18-20H2,1H3/t26?,27-/m1/s1
InChIKeyKFBQGHLDQXUBFO-SSYAZFEXSA-N
MW608.63 g/mol
LogP6.27
Rot. Bonds7

About [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone

[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone (PubChem CID 87677853) has the molecular formula C31H34F6N4O2 and a molecular weight of 608.63 g/mol. Its IUPAC name is [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
PubChem CID87677853
Molecular FormulaC31H34F6N4O2
Molecular Weight608.63 g/mol
Exact Mass608.26
IUPAC Name[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
SMILESCn1ccnc1CN1CCC(C(=O)N2CC[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C31H34F6N4O2/c1-39-14-10-38-28(39)19-40-11-7-23(8-12-40)29(42)41-13-9-27(26(18-41)22-5-3-2-4-6-22)43-20-21-15-24(30(32,33)34)17-25(16-21)31(35,36)37/h2-6,10,14-17,23,26-27H,7-9,11-13,18-20H2,1H3/t26?,27-/m1/s1
InChIKeyKFBQGHLDQXUBFO-SSYAZFEXSA-N
XLogP6.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone 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

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
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
2-(4-acetylpiperazin-1-yl)-1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606833
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid
CID 87795141
1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride
CID 86606041
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 86606051
[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 87795079
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [(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) is [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone is Cn1ccnc1CN1CCC(C(=O)N2CC[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1.
What is the InChIKey of [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is KFBQGHLDQXUBFO-SSYAZFEXSA-N. The full InChI is InChI=1S/C31H34F6N4O2/c1-39-14-10-38-28(39)19-40-11-7-23(8-12-40)29(42)41-13-9-27(26(18-41)22-5-3-2-4-6-22)43-20-21-15-24(30(32,33)34)17-25(16-21)31(35,36)37/h2-6,10,14-17,23,26-27H,7-9,11-13,18-20H2,1H3/t26?,27-/m1/s1.
What are the key properties of [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone?
[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 608.63 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 87677853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).