3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide

C27H27ClF3N5O4S — CID 169172333

IUPAC3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1)c1cccc(OCC2CNC2)c1
InChIInChI=1S/C27H27ClF3N5O4S/c28-24-13-20(27(29,30)31)14-25(34-24)35-8-10-36(11-9-35)41(38,39)23-6-4-21(5-7-23)33-26(37)19-2-1-3-22(12-19)40-17-18-15-32-16-18/h1-7,12-14,18,32H,8-11,15-17H2,(H,33,37)
InChIKeyJYRLHYHAJAPGQY-UHFFFAOYSA-N
MW610.06 g/mol
LogP4.12
Rot. Bonds8

About 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide

3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide (PubChem CID 169172333) has the molecular formula C27H27ClF3N5O4S and a molecular weight of 610.06 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
PubChem CID169172333
Molecular FormulaC27H27ClF3N5O4S
Molecular Weight610.06 g/mol
Exact Mass609.14
IUPAC Name3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1)c1cccc(OCC2CNC2)c1
InChIInChI=1S/C27H27ClF3N5O4S/c28-24-13-20(27(29,30)31)14-25(34-24)35-8-10-36(11-9-35)41(38,39)23-6-4-21(5-7-23)33-26(37)19-2-1-3-22(12-19)40-17-18-15-32-16-18/h1-7,12-14,18,32H,8-11,15-17H2,(H,33,37)
InChIKeyJYRLHYHAJAPGQY-UHFFFAOYSA-N
XLogP4.12
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.06
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-piperazin-1-ylbenzamide
CID 169172461
tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
CID 169172338
3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172276
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide
CID 169172427
tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 169172378
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-piperazin-1-ylacetamide
CID 169172377
5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
CID 169172410
4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172477
tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate
CID 169172364
N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]naphthalene-2-carboxamide
CID 42317966
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17140290
N-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethoxy)benzamide
CID 17134329

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The IUPAC name of 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide (CID 169172333) is 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide.
What is the SMILES notation for 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The canonical SMILES for 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1)c1cccc(OCC2CNC2)c1.
What is the InChIKey of 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The InChIKey is JYRLHYHAJAPGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4S/c28-24-13-20(27(29,30)31)14-25(34-24)35-8-10-36(11-9-35)41(38,39)23-6-4-21(5-7-23)33-26(37)19-2-1-3-22(12-19)40-17-18-15-32-16-18/h1-7,12-14,18,32H,8-11,15-17H2,(H,33,37).
What are the key properties of 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?
3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide has a molecular weight of 610.06 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 169172333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).