3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride

C68H52ClF12N15O7 — CID 158676844

IUPAC3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride
SMILESCc1c(N)cccc1C(=O)Nc1cnc(N)nc1.Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)cccc1C(=O)Nc1cnc(N)nc1.Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)cccc1C(=O)Nc1cnc(NC(=O)c2cccc(C(F)(F)F)c2)nc1.O=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19F6N5O3.C20H16F3N5O2.C12H13N5O.C8H4ClF3O/c1-15-21(9-4-10-22(15)38-23(40)16-5-2-7-18(11-16)27(29,30)31)25(42)37-20-13-35-26(36-14-20)39-24(41)17-6-3-8-19(12-17)28(32,33)34;1-11-15(18(30)27-14-9-25-19(24)26-10-14)6-3-7-16(11)28-17(29)12-4-2-5-13(8-12)20(21,22)23;1-7-9(3-2-4-10(7)13)11(18)17-8-5-15-12(14)16-6-8;9-7(13)5-2-1-3-6(4-5)8(10,11)12/h2-14H,1H3,(H,37,42)(H,38,40)(H,35,36,39,41);2-10H,1H3,(H,27,30)(H,28,29)(H2,24,25,26);2-6H,13H2,1H3,(H,17,18)(H2,14,15,16);1-4H
InChIKeyIEPZAROACOIEDD-UHFFFAOYSA-N
MW1454.69 g/mol
LogP14.76
Rot. Bonds13

About 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride

3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride (PubChem CID 158676844) has the molecular formula C68H52ClF12N15O7 and a molecular weight of 1454.69 g/mol. Its IUPAC name is 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride
PubChem CID158676844
Molecular FormulaC68H52ClF12N15O7
Molecular Weight1454.69 g/mol
Exact Mass1453.37
IUPAC Name3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride
SMILESCc1c(N)cccc1C(=O)Nc1cnc(N)nc1.Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)cccc1C(=O)Nc1cnc(N)nc1.Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)cccc1C(=O)Nc1cnc(NC(=O)c2cccc(C(F)(F)F)c2)nc1.O=C(Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19F6N5O3.C20H16F3N5O2.C12H13N5O.C8H4ClF3O/c1-15-21(9-4-10-22(15)38-23(40)16-5-2-7-18(11-16)27(29,30)31)25(42)37-20-13-35-26(36-14-20)39-24(41)17-6-3-8-19(12-17)28(32,33)34;1-11-15(18(30)27-14-9-25-19(24)26-10-14)6-3-7-16(11)28-17(29)12-4-2-5-13(8-12)20(21,22)23;1-7-9(3-2-4-10(7)13)11(18)17-8-5-15-12(14)16-6-8;9-7(13)5-2-1-3-6(4-5)8(10,11)12/h2-14H,1H3,(H,37,42)(H,38,40)(H,35,36,39,41);2-10H,1H3,(H,27,30)(H,28,29)(H2,24,25,26);2-6H,13H2,1H3,(H,17,18)(H2,14,15,16);1-4H
InChIKeyIEPZAROACOIEDD-UHFFFAOYSA-N
XLogP14.76
TPSA347.07 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001454.69
LogP ≤ 514.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-aminopyrimidin-5-yl)-2-methylphenyl]-3-(trifluoromethyl)benzamide
CID 70860526
N-(2-aminopyrimidin-5-yl)-2-ethyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 91120622
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
N-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109266873
N-(2-chloro-5-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide
CID 102979678
N-(5-amino-3-methyl-2-pyridinyl)-3-(trifluoromethyl)benzamide
CID 115910718
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956
2-methyl-6-(trifluoromethyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 31883802
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
N-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 8873512
[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
CID 153485953

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride (CID 158676844) is 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride is Cc1c(N)cccc1C(=O)Nc1cnc(N)nc1.Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)cccc1C(=O)Nc1cnc(N)nc1.Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)cccc1C(=O)Nc1cnc(NC(=O)c2cccc(C(F)(F)F)c2)nc1.O=C(Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride?
The InChIKey is IEPZAROACOIEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F6N5O3.C20H16F3N5O2.C12H13N5O.C8H4ClF3O/c1-15-21(9-4-10-22(15)38-23(40)16-5-2-7-18(11-16)27(29,30)31)25(42)37-20-13-35-26(36-14-20)39-24(41)17-6-3-8-19(12-17)28(32,33)34;1-11-15(18(30)27-14-9-25-19(24)26-10-14)6-3-7-16(11)28-17(29)12-4-2-5-13(8-12)20(21,22)23;1-7-9(3-2-4-10(7)13)11(18)17-8-5-15-12(14)16-6-8;9-7(13)5-2-1-3-6(4-5)8(10,11)12/h2-14H,1H3,(H,37,42)(H,38,40)(H,35,36,39,41);2-10H,1H3,(H,27,30)(H,28,29)(H2,24,25,26);2-6H,13H2,1H3,(H,17,18)(H2,14,15,16);1-4H.
What are the key properties of 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride?
3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride has a molecular weight of 1454.69 g/mol, XLogP of 14.76, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]pyrimidin-5-yl]benzamide;3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 158676844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).