4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide

C26H28F3N7OS — CID 71034891

IUPAC4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1N1C=C(c2cncs2)NN1
InChIInChI=1S/C26H28F3N7OS/c1-16-4-5-19(12-22(16)36-14-21(32-33-36)24-13-30-15-38-24)31-25(37)18-10-20(26(27,28)29)17(2)23(11-18)35-8-6-34(3)7-9-35/h4-5,10-15,32-33H,6-9H2,1-3H3,(H,31,37)
InChIKeyRYEMUSKZVRCPAN-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.61
Rot. Bonds5

About 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide

4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 71034891) has the molecular formula C26H28F3N7OS and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID71034891
Molecular FormulaC26H28F3N7OS
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC Name4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1N1C=C(c2cncs2)NN1
InChIInChI=1S/C26H28F3N7OS/c1-16-4-5-19(12-22(16)36-14-21(32-33-36)24-13-30-15-38-24)31-25(37)18-10-20(26(27,28)29)17(2)23(11-18)35-8-6-34(3)7-9-35/h4-5,10-15,32-33H,6-9H2,1-3H3,(H,31,37)
InChIKeyRYEMUSKZVRCPAN-UHFFFAOYSA-N
XLogP4.61
TPSA75.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 162600485
5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 143962270
4-bromo-N-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 22414591
N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 71035100
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 147669805
N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide
CID 162544599
4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366637
N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153217
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366438
N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
CID 59833823
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid
CID 18960619

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 71034891) is 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1N1C=C(c2cncs2)NN1.
What is the InChIKey of 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is RYEMUSKZVRCPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7OS/c1-16-4-5-19(12-22(16)36-14-21(32-33-36)24-13-30-15-38-24)31-25(37)18-10-20(26(27,28)29)17(2)23(11-18)35-8-6-34(3)7-9-35/h4-5,10-15,32-33H,6-9H2,1-3H3,(H,31,37).
What are the key properties of 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide?
4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 543.62 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[5-(1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 71034891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).