[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone

C26H20ClF6NO — CID 87910244

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H](c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H20ClF6NO/c27-21-8-6-17(7-9-21)23-15-34(11-10-22(23)16-4-2-1-3-5-16)24(35)18-12-19(25(28,29)30)14-20(13-18)26(31,32)33/h1-9,12-14,22-23H,10-11,15H2/t22-,23+/m0/s1
InChIKeyQDZJLISLPHCAPG-XZOQPEGZSA-N
MW511.89 g/mol
LogP7.79
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone (PubChem CID 87910244) has the molecular formula C26H20ClF6NO and a molecular weight of 511.89 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone
PubChem CID87910244
Molecular FormulaC26H20ClF6NO
Molecular Weight511.89 g/mol
Exact Mass511.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H](c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H20ClF6NO/c27-21-8-6-17(7-9-21)23-15-34(11-10-22(23)16-4-2-1-3-5-16)24(35)18-12-19(25(28,29)30)14-20(13-18)26(31,32)33/h1-9,12-14,22-23H,10-11,15H2/t22-,23+/m0/s1
InChIKeyQDZJLISLPHCAPG-XZOQPEGZSA-N
XLogP7.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-morpholin-4-ylphenyl)-4-phenylpiperidin-1-yl]methanone
CID 87992886
4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
9H-fluoren-9-ylmethyl 4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 87992689
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone
CID 10121538
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
CID 10120192
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 87993023

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone (CID 87910244) is [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H](c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone?
The InChIKey is QDZJLISLPHCAPG-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H20ClF6NO/c27-21-8-6-17(7-9-21)23-15-34(11-10-22(23)16-4-2-1-3-5-16)24(35)18-12-19(25(28,29)30)14-20(13-18)26(31,32)33/h1-9,12-14,22-23H,10-11,15H2/t22-,23+/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone has a molecular weight of 511.89 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 87910244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).