4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

C58H56F7N11O2S2 — CID 87791351

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2c(F)c(F)c(CN3CCN(C)CC3)c(F)c2F)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)cs1
InChIInChI=1S/C30H30F3N5OS.C28H26F4N6OS/c1-20-5-8-25(14-24(20)16-28-36-27(19-40-28)22-4-3-9-34-17-22)35-29(39)21-6-7-23(26(15-21)30(31,32)33)18-38-12-10-37(2)11-13-38;1-16-5-6-18(12-20(16)35-28-36-21(15-40-28)17-4-3-7-33-13-17)34-27(39)22-25(31)23(29)19(24(30)26(22)32)14-38-10-8-37(2)9-11-38/h3-9,14-15,17,19H,10-13,16,18H2,1-2H3,(H,35,39);3-7,12-13,15H,8-11,14H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyCLBVSGCHBWKRSL-UHFFFAOYSA-N
MW1136.28 g/mol
LogP11.94
Rot. Bonds14

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 87791351) has the molecular formula C58H56F7N11O2S2 and a molecular weight of 1136.28 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
PubChem CID87791351
Molecular FormulaC58H56F7N11O2S2
Molecular Weight1136.28 g/mol
Exact Mass1135.39
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2c(F)c(F)c(CN3CCN(C)CC3)c(F)c2F)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)cs1
InChIInChI=1S/C30H30F3N5OS.C28H26F4N6OS/c1-20-5-8-25(14-24(20)16-28-36-27(19-40-28)22-4-3-9-34-17-22)35-29(39)21-6-7-23(26(15-21)30(31,32)33)18-38-12-10-37(2)11-13-38;1-16-5-6-18(12-20(16)35-28-36-21(15-40-28)17-4-3-7-33-13-17)34-27(39)22-25(31)23(29)19(24(30)26(22)32)14-38-10-8-37(2)9-11-38/h3-9,14-15,17,19H,10-13,16,18H2,1-2H3,(H,35,39);3-7,12-13,15H,8-11,14H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyCLBVSGCHBWKRSL-UHFFFAOYSA-N
XLogP11.94
TPSA134.75 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.28
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 87791351) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2c(F)c(F)c(CN3CCN(C)CC3)c(F)c2F)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The InChIKey is CLBVSGCHBWKRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5OS.C28H26F4N6OS/c1-20-5-8-25(14-24(20)16-28-36-27(19-40-28)22-4-3-9-34-17-22)35-29(39)21-6-7-23(26(15-21)30(31,32)33)18-38-12-10-37(2)11-13-38;1-16-5-6-18(12-20(16)35-28-36-21(15-40-28)17-4-3-7-33-13-17)34-27(39)22-25(31)23(29)19(24(30)26(22)32)14-38-10-8-37(2)9-11-38/h3-9,14-15,17,19H,10-13,16,18H2,1-2H3,(H,35,39);3-7,12-13,15H,8-11,14H2,1-2H3,(H,34,39)(H,35,36).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 1136.28 g/mol, XLogP of 11.94, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 87791351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).