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

C28H27F6N3O2 — CID 21077036

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(CC2CN(CCc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C28H27F6N3O2/c1-18-4-5-20(12-25(18)38)11-24-17-36(8-6-19-3-2-7-35-16-19)9-10-37(24)26(39)21-13-22(27(29,30)31)15-23(14-21)28(32,33)34/h2-5,7,12-16,24,38H,6,8-11,17H2,1H3
InChIKeyBMKXZQFMVADOSC-UHFFFAOYSA-N
MW551.53 g/mol
LogP5.75
Rot. Bonds6

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

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone (PubChem CID 21077036) has the molecular formula C28H27F6N3O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone
PubChem CID21077036
Molecular FormulaC28H27F6N3O2
Molecular Weight551.53 g/mol
Exact Mass551.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(CC2CN(CCc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C28H27F6N3O2/c1-18-4-5-20(12-25(18)38)11-24-17-36(8-6-19-3-2-7-35-16-19)9-10-37(24)26(39)21-13-22(27(29,30)31)15-23(14-21)28(32,33)34/h2-5,7,12-16,24,38H,6,8-11,17H2,1H3
InChIKeyBMKXZQFMVADOSC-UHFFFAOYSA-N
XLogP5.75
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide
CID 10302679
2-hydroxy-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)benzamide
CID 10455135
3'-hydroxy-N-[4-(3-pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570085
4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
CID 89642036
N-[3-(dimethylamino)propyl]-4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzamide
CID 45488298
[4-Fluoro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54580078
[3-Fluoro-4-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54581065
[3-Fluoro-5-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54585001
(2-Fluoro-5-hydroxyphenyl)-[4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168271680
(3-Hydroxyphenyl)-[4-[[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168271858
(4-Fluoro-3-hydroxyphenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168272345
(3-Hydroxyphenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168277100

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone (CID 21077036) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone is Cc1ccc(CC2CN(CCc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone?
The InChIKey is BMKXZQFMVADOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O2/c1-18-4-5-20(12-25(18)38)11-24-17-36(8-6-19-3-2-7-35-16-19)9-10-37(24)26(39)21-13-22(27(29,30)31)15-23(14-21)28(32,33)34/h2-5,7,12-16,24,38H,6,8-11,17H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone has a molecular weight of 551.53 g/mol, XLogP of 5.75, 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]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 21077036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).