[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C22H24F3N3O4S — CID 69291063

IUPAC[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H24F3N3O4S/c1-33(30,31)17-5-6-19(32-14-15-2-3-15)18(12-17)21(29)28-10-8-27(9-11-28)20-7-4-16(13-26-20)22(23,24)25/h4-7,12-13,15H,2-3,8-11,14H2,1H3
InChIKeyLBWOXGWGMVCPSF-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.26
Rot. Bonds6

About [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 69291063) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID69291063
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H24F3N3O4S/c1-33(30,31)17-5-6-19(32-14-15-2-3-15)18(12-17)21(29)28-10-8-27(9-11-28)20-7-4-16(13-26-20)22(23,24)25/h4-7,12-13,15H,2-3,8-11,14H2,1H3
InChIKeyLBWOXGWGMVCPSF-UHFFFAOYSA-N
XLogP3.26
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
4-methoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810010
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 69291158
4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-2,3-difluorobenzonitrile
CID 69291151
6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69290780
N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810029
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 24685279
[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55997456
[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
CID 90822133
[4-(5-butylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]-[2-(cyclopentylmethoxy)-5-methylsulfonylphenyl]methanone
CID 11599452
(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853746
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 69291063) is [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LBWOXGWGMVCPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-33(30,31)17-5-6-19(32-14-15-2-3-15)18(12-17)21(29)28-10-8-27(9-11-28)20-7-4-16(13-26-20)22(23,24)25/h4-7,12-13,15H,2-3,8-11,14H2,1H3.
What are the key properties of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 483.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69291063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).