[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone

C32H27F6N3O — CID 90964705

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=Cc2cccnc2)C[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C32H27F6N3O/c33-31(34,35)27-17-26(18-28(19-27)32(36,37)38)30(42)41-14-13-40(12-4-6-22-5-3-11-39-20-22)21-29(41)16-23-9-10-24-7-1-2-8-25(24)15-23/h1-11,15,17-20,29H,12-14,16,21H2/t29-/m1/s1
InChIKeyMUBRUCJGXPLGFY-GDLZYMKVSA-N
MW583.58 g/mol
LogP7.35
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 90964705) has the molecular formula C32H27F6N3O and a molecular weight of 583.58 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone
PubChem CID90964705
Molecular FormulaC32H27F6N3O
Molecular Weight583.58 g/mol
Exact Mass583.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=Cc2cccnc2)C[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C32H27F6N3O/c33-31(34,35)27-17-26(18-28(19-27)32(36,37)38)30(42)41-14-13-40(12-4-6-22-5-3-11-39-20-22)21-29(41)16-23-9-10-24-7-1-2-8-25(24)15-23/h1-11,15,17-20,29H,12-14,16,21H2/t29-/m1/s1
InChIKeyMUBRUCJGXPLGFY-GDLZYMKVSA-N
XLogP7.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
CID 87825658
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride
CID 86584242
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 57045964
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 173258776
[3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 21077143
[(2R)-4-[(E)-4-amino-5-pyridin-3-ylpent-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 173258749
[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 21077136
[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 69418415
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 86596430
[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 18703564
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone
CID 139822822
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone
CID 54506079

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone (CID 90964705) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=Cc2cccnc2)C[C@H]1Cc1ccc2ccccc2c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone?
The InChIKey is MUBRUCJGXPLGFY-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H27F6N3O/c33-31(34,35)27-17-26(18-28(19-27)32(36,37)38)30(42)41-14-13-40(12-4-6-22-5-3-11-39-20-22)21-29(41)16-23-9-10-24-7-1-2-8-25(24)15-23/h1-11,15,17-20,29H,12-14,16,21H2/t29-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 583.58 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90964705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).