[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C26H24Cl3F6N3O2 — CID 87826426

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)C[C@H]1Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C26H22ClF6N3O2.2ClH/c27-22-4-3-16(9-23(22)37)8-21-15-35(14-17-2-1-5-34-13-17)6-7-36(21)24(38)18-10-19(25(28,29)30)12-20(11-18)26(31,32)33;;/h1-5,9-13,21,37H,6-8,14-15H2;2*1H/t21-;;/m1../s1
InChIKeyFUFQWKCCLMHLPO-GHVWMZMZSA-N
MW630.84 g/mol
LogP6.89
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87826426) has the molecular formula C26H24Cl3F6N3O2 and a molecular weight of 630.84 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID87826426
Molecular FormulaC26H24Cl3F6N3O2
Molecular Weight630.84 g/mol
Exact Mass629.08
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)C[C@H]1Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C26H22ClF6N3O2.2ClH/c27-22-4-3-16(9-23(22)37)8-21-15-35(14-17-2-1-5-34-13-17)6-7-36(21)24(38)18-10-19(25(28,29)30)12-20(11-18)26(31,32)33;;/h1-5,9-13,21,37H,6-8,14-15H2;2*1H/t21-;;/m1../s1
InChIKeyFUFQWKCCLMHLPO-GHVWMZMZSA-N
XLogP6.89
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Chloro-3-hydroxyphenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168289891
1-[3,5-Bis(trifluoromethyl)benzoyl]-2-(3-hydroxy-4-methylbenzyl)-4-[3-(3-pyridyl)-2-propynyl]-piperazine
CID 9872559
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone
CID 21076990
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-3-hydroxy-N-methyl-5-trifluoromethyl-benzamide
CID 70663537
1-[3,5-Bis(trifluoromethyl)benzoyl]-2-(3-hydroxy-4-methylbenzyl)-4-[3-(3-pyridyl)-2-propynyl]piperazine dihydrochloride
CID 21076988
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 21076989
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride
CID 21076993
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(2-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 21077036
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 21077107
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(4-fluoro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 21077109
[2-[(4-Chlorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 21077286
(S)-N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920056

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 87826426) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)C[C@H]1Cc1ccc(Cl)c(O)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is FUFQWKCCLMHLPO-GHVWMZMZSA-N. The full InChI is InChI=1S/C26H22ClF6N3O2.2ClH/c27-22-4-3-16(9-23(22)37)8-21-15-35(14-17-2-1-5-34-13-17)6-7-36(21)24(38)18-10-19(25(28,29)30)12-20(11-18)26(31,32)33;;/h1-5,9-13,21,37H,6-8,14-15H2;2*1H/t21-;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 630.84 g/mol, XLogP of 6.89, 5 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-[(4-chloro-3-hydroxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87826426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).