N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide

C35H37F3N4O5S — CID 169271135

IUPACN-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C35H37F3N4O5S/c36-35(37,38)29-13-26(28-15-31(43)20-39-19-28)12-27(14-29)33(45)42-7-5-41(6-8-42)30-3-1-25(2-4-30)32(44)40-48(46,47)21-34-16-22-9-23(17-34)11-24(10-22)18-34/h1-4,12-15,19-20,22-24,43H,5-11,16-18,21H2,(H,40,44)
InChIKeyATQCDYGFSHKIKH-UHFFFAOYSA-N
MW682.77 g/mol
LogP5.71
Rot. Bonds7

About N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide

N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (PubChem CID 169271135) has the molecular formula C35H37F3N4O5S and a molecular weight of 682.77 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
PubChem CID169271135
Molecular FormulaC35H37F3N4O5S
Molecular Weight682.77 g/mol
Exact Mass682.24
IUPAC NameN-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C35H37F3N4O5S/c36-35(37,38)29-13-26(28-15-31(43)20-39-19-28)12-27(14-29)33(45)42-7-5-41(6-8-42)30-3-1-25(2-4-30)32(44)40-48(46,47)21-34-16-22-9-23(17-34)11-24(10-22)18-34/h1-4,12-15,19-20,22-24,43H,5-11,16-18,21H2,(H,40,44)
InChIKeyATQCDYGFSHKIKH-UHFFFAOYSA-N
XLogP5.71
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 164571095
[4-[4-[1-(Benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone
CID 167163444
N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 167163502
4-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270912
4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271020
N-(1-adamantylmethylsulfonyl)-6-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271023
4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 169271043
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271091
4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271122
4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271140
N,N-diethyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 169271152
N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271161

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (CID 169271135) is N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3cc(-c4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The InChIKey is ATQCDYGFSHKIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N4O5S/c36-35(37,38)29-13-26(28-15-31(43)20-39-19-28)12-27(14-29)33(45)42-7-5-41(6-8-42)30-3-1-25(2-4-30)32(44)40-48(46,47)21-34-16-22-9-23(17-34)11-24(10-22)18-34/h1-4,12-15,19-20,22-24,43H,5-11,16-18,21H2,(H,40,44).
What are the key properties of N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide has a molecular weight of 682.77 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).