[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C35H35F4N5O3S — CID 174612681

IUPAC[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESC=CC(c1cccc2ccccc12)S(=O)(=O)N1CCN(c2ccc(F)cc2C)C(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C35H35F4N5O3S/c1-3-32(28-11-6-9-25-8-4-5-10-27(25)28)48(46,47)43-20-21-44(30-14-13-26(36)22-24(30)2)31(23-43)34(45)42-18-16-41(17-19-42)33-29(35(37,38)39)12-7-15-40-33/h3-15,22,31-32H,1,16-21,23H2,2H3
InChIKeySFUSEGYIAXTKMJ-UHFFFAOYSA-N
MW681.76 g/mol
LogP5.80
Rot. Bonds7

About [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 174612681) has the molecular formula C35H35F4N5O3S and a molecular weight of 681.76 g/mol. Its IUPAC name is [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID174612681
Molecular FormulaC35H35F4N5O3S
Molecular Weight681.76 g/mol
Exact Mass681.24
IUPAC Name[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESC=CC(c1cccc2ccccc12)S(=O)(=O)N1CCN(c2ccc(F)cc2C)C(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C35H35F4N5O3S/c1-3-32(28-11-6-9-25-8-4-5-10-27(25)28)48(46,47)43-20-21-44(30-14-13-26(36)22-24(30)2)31(23-43)34(45)42-18-16-41(17-19-42)33-29(35(37,38)39)12-7-15-40-33/h3-15,22,31-32H,1,16-21,23H2,2H3
InChIKeySFUSEGYIAXTKMJ-UHFFFAOYSA-N
XLogP5.80
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 174612681) is [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is C=CC(c1cccc2ccccc12)S(=O)(=O)N1CCN(c2ccc(F)cc2C)C(C(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)C1.
What is the InChIKey of [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is SFUSEGYIAXTKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N5O3S/c1-3-32(28-11-6-9-25-8-4-5-10-27(25)28)48(46,47)43-20-21-44(30-14-13-26(36)22-24(30)2)31(23-43)34(45)42-18-16-41(17-19-42)33-29(35(37,38)39)12-7-15-40-33/h3-15,22,31-32H,1,16-21,23H2,2H3.
What are the key properties of [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 681.76 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 174612681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).