4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide

C31H31F3N4O4S — CID 24834391

IUPAC4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccnc(N2CCC(c3ccccc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H23F3N4O.C7H8O3S/c1-30(22(32)19-7-9-20(10-8-19)24(25,26)27)21-11-14-28-23(29-21)31-15-12-18(13-16-31)17-5-3-2-4-6-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14,18H,12-13,15-16H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyDGEZZCWGCWPTSX-UHFFFAOYSA-N
MW612.67 g/mol
LogP6.40
Rot. Bonds5

About 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide

4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide (PubChem CID 24834391) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide
PubChem CID24834391
Molecular FormulaC31H31F3N4O4S
Molecular Weight612.67 g/mol
Exact Mass612.20
IUPAC Name4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccnc(N2CCC(c3ccccc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H23F3N4O.C7H8O3S/c1-30(22(32)19-7-9-20(10-8-19)24(25,26)27)21-11-14-28-23(29-21)31-15-12-18(13-16-31)17-5-3-2-4-6-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14,18H,12-13,15-16H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyDGEZZCWGCWPTSX-UHFFFAOYSA-N
XLogP6.40
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 130431495
(4-Pyrimidin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15951121
1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127522
4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
CID 90669887
4-[(pyrimidin-2-ylamino)methyl]-N-[[4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide
CID 145964127
N-[[4-[[[4-(4-fluorophenyl)phenyl]sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145964376
N-[[4-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145965853
N-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145967990
N-[[4-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145972828
N-[[4-[[(2-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145974255
N-[[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145976066
N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145978225

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide (CID 24834391) is 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccnc(N2CCC(c3ccccc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is DGEZZCWGCWPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O.C7H8O3S/c1-30(22(32)19-7-9-20(10-8-19)24(25,26)27)21-11-14-28-23(29-21)31-15-12-18(13-16-31)17-5-3-2-4-6-17;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14,18H,12-13,15-16H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide?
4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 612.67 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-methyl-N-[2-(4-phenylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 24834391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).