[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone

C29H27F6N3O2 — CID 87825658

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1ccc(C[C@@H]2CN(C/C=C\c3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C29H27F6N3O2/c1-19-6-7-21(13-26(19)39)12-25-18-37(9-3-5-20-4-2-8-36-17-20)10-11-38(25)27(40)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h2-8,13-17,25,39H,9-12,18H2,1H3/b5-3-/t25-/m1/s1
InChIKeySZTXFMBGRTYINB-GZWUMCHYSA-N
MW563.54 g/mol
LogP6.22
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 87825658) has the molecular formula C29H27F6N3O2 and a molecular weight of 563.54 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID87825658
Molecular FormulaC29H27F6N3O2
Molecular Weight563.54 g/mol
Exact Mass563.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1ccc(C[C@@H]2CN(C/C=C\c3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C29H27F6N3O2/c1-19-6-7-21(13-26(19)39)12-25-18-37(9-3-5-20-4-2-8-36-17-20)10-11-38(25)27(40)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h2-8,13-17,25,39H,9-12,18H2,1H3/b5-3-/t25-/m1/s1
InChIKeySZTXFMBGRTYINB-GZWUMCHYSA-N
XLogP6.22
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone
CID 90964705
[(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]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-(4-morpholin-4-ylbut-2-enyl)piperazin-1-yl]methanone
CID 54506079
[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 21077136
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S,5R)-3,5-dimethylmorpholin-4-yl]ethyl]-2-[(3-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 87827112
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 87825889
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[2-[(2R)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 87825815
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[(E)-4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 86584245
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[3-[(2S)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone
CID 57241429
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone
CID 87947123
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone
CID 54495194
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 87826029

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [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) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone is Cc1ccc(C[C@@H]2CN(C/C=C\c3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is SZTXFMBGRTYINB-GZWUMCHYSA-N. The full InChI is InChI=1S/C29H27F6N3O2/c1-19-6-7-21(13-26(19)39)12-25-18-37(9-3-5-20-4-2-8-36-17-20)10-11-38(25)27(40)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h2-8,13-17,25,39H,9-12,18H2,1H3/b5-3-/t25-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 563.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(Z)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87825658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).