4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine

C37H40F3N3O3 — CID 175865982

IUPAC4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine
SMILESFC(F)(F)c1ccncc1N1CC[C@H](CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)C1
InChIInChI=1S/C37H40F3N3O3/c38-37(39,40)32-16-18-41-20-33(32)43-19-17-31(22-43)21-42-23-34(44-25-28-10-4-1-5-11-28)36(46-27-30-14-8-3-9-15-30)35(24-42)45-26-29-12-6-2-7-13-29/h1-16,18,20,31,34-36H,17,19,21-27H2/t31-,34-,35+,36?/m1/s1
InChIKeyFLJZWQAUIAOVQG-HSIYKCFASA-N
MW631.74 g/mol
LogP7.00
Rot. Bonds12

About 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine

4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine (PubChem CID 175865982) has the molecular formula C37H40F3N3O3 and a molecular weight of 631.74 g/mol. Its IUPAC name is 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine.

Molecular Properties

Compound Name4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine
PubChem CID175865982
Molecular FormulaC37H40F3N3O3
Molecular Weight631.74 g/mol
Exact Mass631.30
IUPAC Name4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine
SMILESFC(F)(F)c1ccncc1N1CC[C@H](CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)C1
InChIInChI=1S/C37H40F3N3O3/c38-37(39,40)32-16-18-41-20-33(32)43-19-17-31(22-43)21-42-23-34(44-25-28-10-4-1-5-11-28)36(46-27-30-14-8-3-9-15-30)35(24-42)45-26-29-12-6-2-7-13-29/h1-16,18,20,31,34-36H,17,19,21-27H2/t31-,34-,35+,36?/m1/s1
InChIKeyFLJZWQAUIAOVQG-HSIYKCFASA-N
XLogP7.00
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine
CID 157039255
2-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]pyridine
CID 175865963
(3S,5R)-1-[[(3S)-1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 166834402
1-[[1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 157038983
(3R,5S)-1-[[4-fluoro-1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
CID 175865966
(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
CID 175865933
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 155721008
2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
CID 155286680
3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 157039183
3-[(3S)-3-methylpiperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 175211299
4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 97318501
2-(hydroxymethyl)-1-[[1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidin-4-ol
CID 157039820

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine?
The IUPAC name of 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine (CID 175865982) is 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine.
What is the SMILES notation for 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine?
The canonical SMILES for 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine is FC(F)(F)c1ccncc1N1CC[C@H](CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)C1.
What is the InChIKey of 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine?
The InChIKey is FLJZWQAUIAOVQG-HSIYKCFASA-N. The full InChI is InChI=1S/C37H40F3N3O3/c38-37(39,40)32-16-18-41-20-33(32)43-19-17-31(22-43)21-42-23-34(44-25-28-10-4-1-5-11-28)36(46-27-30-14-8-3-9-15-30)35(24-42)45-26-29-12-6-2-7-13-29/h1-16,18,20,31,34-36H,17,19,21-27H2/t31-,34-,35+,36?/m1/s1.
What are the key properties of 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine?
4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine has a molecular weight of 631.74 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine is sourced from PubChem (CID 175865982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).