1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine

C25H31F3N2O — CID 92998113

IUPAC1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
SMILESCOc1cccc(CN2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C25H31F3N2O/c1-31-23-10-5-7-19(13-23)15-30-17-21(16-29-11-3-2-4-12-29)24(18-30)20-8-6-9-22(14-20)25(26,27)28/h5-10,13-14,21,24H,2-4,11-12,15-18H2,1H3/t21-,24+/m1/s1
InChIKeyOZQKILQMNRJXOJ-QPPBQGQZSA-N
MW432.53 g/mol
LogP5.42
Rot. Bonds6

About 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine

1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine (PubChem CID 92998113) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
PubChem CID92998113
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
SMILESCOc1cccc(CN2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C25H31F3N2O/c1-31-23-10-5-7-19(13-23)15-30-17-21(16-29-11-3-2-4-12-29)24(18-30)20-8-6-9-22(14-20)25(26,27)28/h5-10,13-14,21,24H,2-4,11-12,15-18H2,1H3/t21-,24+/m1/s1
InChIKeyOZQKILQMNRJXOJ-QPPBQGQZSA-N
XLogP5.42
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3R,4R)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 92998096
1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 99730997
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
1-[(3R,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991914
1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991916
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 46062749
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428721
(3-methylphenyl)-[3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 46062704
[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 68909864
methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 42863768

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine (CID 92998113) is 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine is COc1cccc(CN2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The InChIKey is OZQKILQMNRJXOJ-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H31F3N2O/c1-31-23-10-5-7-19(13-23)15-30-17-21(16-29-11-3-2-4-12-29)24(18-30)20-8-6-9-22(14-20)25(26,27)28/h5-10,13-14,21,24H,2-4,11-12,15-18H2,1H3/t21-,24+/m1/s1.
What are the key properties of 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine?
1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine has a molecular weight of 432.53 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 92998113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).