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

C33H27F12N3O2 — CID 87993067

IUPAC[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C33H27F12N3O2/c34-30(35,36)22-12-20(13-23(16-22)31(37,38)39)28(49)47-10-8-46(9-11-47)27-6-7-48(18-26(27)19-4-2-1-3-5-19)29(50)21-14-24(32(40,41)42)17-25(15-21)33(43,44)45/h1-5,12-17,26-27H,6-11,18H2/t26-,27-/m1/s1
InChIKeyBLCKXSLUIWUJCX-KAYWLYCHSA-N
MW725.57 g/mol
LogP8.22
Rot. Bonds4

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

[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 87993067) has the molecular formula C33H27F12N3O2 and a molecular weight of 725.57 g/mol. Its IUPAC name is [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID87993067
Molecular FormulaC33H27F12N3O2
Molecular Weight725.57 g/mol
Exact Mass725.19
IUPAC Name[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C33H27F12N3O2/c34-30(35,36)22-12-20(13-23(16-22)31(37,38)39)28(49)47-10-8-46(9-11-47)27-6-7-48(18-26(27)19-4-2-1-3-5-19)29(50)21-14-24(32(40,41)42)17-25(15-21)33(43,44)45/h1-5,12-17,26-27H,6-11,18H2/t26-,27-/m1/s1
InChIKeyBLCKXSLUIWUJCX-KAYWLYCHSA-N
XLogP8.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.57
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 87993067) is [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is BLCKXSLUIWUJCX-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H27F12N3O2/c34-30(35,36)22-12-20(13-23(16-22)31(37,38)39)28(49)47-10-8-46(9-11-47)27-6-7-48(18-26(27)19-4-2-1-3-5-19)29(50)21-14-24(32(40,41)42)17-25(15-21)33(43,44)45/h1-5,12-17,26-27H,6-11,18H2/t26-,27-/m1/s1.
What are the key properties of [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 725.57 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87993067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).