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

C29H29F6N3O2 — CID 21076990

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone
SMILESCc1ccc(CC2CN(CCCc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C29H29F6N3O2/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/h2,4,6-8,13-17,25,39H,3,5,9-12,18H2,1H3
InChIKeyYRVYOSCBKFCTMZ-UHFFFAOYSA-N
MW565.56 g/mol
LogP6.14
Rot. Bonds7

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

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone (PubChem CID 21076990) has the molecular formula C29H29F6N3O2 and a molecular weight of 565.56 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone
PubChem CID21076990
Molecular FormulaC29H29F6N3O2
Molecular Weight565.56 g/mol
Exact Mass565.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone
SMILESCc1ccc(CC2CN(CCCc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C29H29F6N3O2/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/h2,4,6-8,13-17,25,39H,3,5,9-12,18H2,1H3
InChIKeyYRVYOSCBKFCTMZ-UHFFFAOYSA-N
XLogP6.14
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 56.14
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-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone (CID 21076990) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone is Cc1ccc(CC2CN(CCCc3cccnc3)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-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone?
The InChIKey is YRVYOSCBKFCTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O2/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/h2,4,6-8,13-17,25,39H,3,5,9-12,18H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone has a molecular weight of 565.56 g/mol, XLogP of 6.14, 7 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-(3-pyridin-3-ylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 21076990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).