cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone

C39H49FN2O4 — CID 175865979

IUPACcyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC(F)(CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)CC1
InChIInChI=1S/C39H49FN2O4/c40-39(21-23-42(24-22-39)38(43)34-19-11-4-12-20-34)30-41-25-35(44-27-31-13-5-1-6-14-31)37(46-29-33-17-9-3-10-18-33)36(26-41)45-28-32-15-7-2-8-16-32/h1-3,5-10,13-18,34-37H,4,11-12,19-30H2/t35-,36+,37?
InChIKeyDSEUURWXYITKMC-VUIRNMKQSA-N
MW628.83 g/mol
LogP6.97
Rot. Bonds12

About cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone

cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 175865979) has the molecular formula C39H49FN2O4 and a molecular weight of 628.83 g/mol. Its IUPAC name is cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID175865979
Molecular FormulaC39H49FN2O4
Molecular Weight628.83 g/mol
Exact Mass628.37
IUPAC Namecyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC(F)(CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)CC1
InChIInChI=1S/C39H49FN2O4/c40-39(21-23-42(24-22-39)38(43)34-19-11-4-12-20-34)30-41-25-35(44-27-31-13-5-1-6-14-31)37(46-29-33-17-9-3-10-18-33)36(26-41)45-28-32-15-7-2-8-16-32/h1-3,5-10,13-18,34-37H,4,11-12,19-30H2/t35-,36+,37?
InChIKeyDSEUURWXYITKMC-VUIRNMKQSA-N
XLogP6.97
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone (CID 175865979) is cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone is O=C(C1CCCCC1)N1CCC(F)(CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)CC1.
What is the InChIKey of cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is DSEUURWXYITKMC-VUIRNMKQSA-N. The full InChI is InChI=1S/C39H49FN2O4/c40-39(21-23-42(24-22-39)38(43)34-19-11-4-12-20-34)30-41-25-35(44-27-31-13-5-1-6-14-31)37(46-29-33-17-9-3-10-18-33)36(26-41)45-28-32-15-7-2-8-16-32/h1-3,5-10,13-18,34-37H,4,11-12,19-30H2/t35-,36+,37?.
What are the key properties of cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 628.83 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-fluoro-4-[[(3S,5R)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 175865979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).