N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid

C60H68BBrF10N12O4 — CID 167584722

IUPACN-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCCCC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(Br)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.OB(O)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C30H33F5N6O.C21H21BrF5N3O.C9H14BN3O2/c1-18-16-41(17-19(2)39(18)3)27-13-25(32)23(20-14-36-29(37-15-20)40-9-5-4-6-10-40)12-26(27)38-28(42)22-8-7-21(31)11-24(22)30(33,34)35;1-11-9-30(10-12(2)29(11)3)19-8-17(24)16(22)7-18(19)28-20(31)14-5-4-13(23)6-15(14)21(25,26)27;14-10(15)8-6-11-9(12-7-8)13-4-2-1-3-5-13/h7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,38,42);4-8,11-12H,9-10H2,1-3H3,(H,28,31);6-7,14-15H,1-5H2/t18-,19+;11-,12+;
InChIKeyHQJHZAUGKGBPGD-WFSYQUCUSA-N
MW1301.98 g/mol
LogP10.89
Rot. Bonds10

About N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid

N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid (PubChem CID 167584722) has the molecular formula C60H68BBrF10N12O4 and a molecular weight of 1301.98 g/mol. Its IUPAC name is N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid.

Molecular Properties

Compound NameN-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid
PubChem CID167584722
Molecular FormulaC60H68BBrF10N12O4
Molecular Weight1301.98 g/mol
Exact Mass1300.46
IUPAC NameN-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCCCC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(Br)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.OB(O)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C30H33F5N6O.C21H21BrF5N3O.C9H14BN3O2/c1-18-16-41(17-19(2)39(18)3)27-13-25(32)23(20-14-36-29(37-15-20)40-9-5-4-6-10-40)12-26(27)38-28(42)22-8-7-21(31)11-24(22)30(33,34)35;1-11-9-30(10-12(2)29(11)3)19-8-17(24)16(22)7-18(19)28-20(31)14-5-4-13(23)6-15(14)21(25,26)27;14-10(15)8-6-11-9(12-7-8)13-4-2-1-3-5-13/h7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,38,42);4-8,11-12H,9-10H2,1-3H3,(H,28,31);6-7,14-15H,1-5H2/t18-,19+;11-,12+;
InChIKeyHQJHZAUGKGBPGD-WFSYQUCUSA-N
XLogP10.89
TPSA169.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.98
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid with MolForge

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Related Compounds

US11319299, Example 381
CID 137376815
US11319299, Example 379
CID 138541789
US11319299, Example 316
CID 138542106
US11319299, Example 613
CID 138551435
US11319299, Example 466
CID 137376735
US11319299, Example 636
CID 137376762
US11319299, Example 454
CID 137376839
US11319299, Example 546
CID 137376849
US11319299, Example 465
CID 138551335
US11319299, Example 435
CID 138551419
US11319299, Example 557
CID 138551474
US11319299, Example 382
CID 138551519

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid?
The IUPAC name of N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid (CID 167584722) is N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid.
What is the SMILES notation for N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid?
The canonical SMILES for N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCCCC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.C[C@@H]1CN(c2cc(F)c(Br)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.OB(O)c1cnc(N2CCCCC2)nc1.
What is the InChIKey of N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid?
The InChIKey is HQJHZAUGKGBPGD-WFSYQUCUSA-N. The full InChI is InChI=1S/C30H33F5N6O.C21H21BrF5N3O.C9H14BN3O2/c1-18-16-41(17-19(2)39(18)3)27-13-25(32)23(20-14-36-29(37-15-20)40-9-5-4-6-10-40)12-26(27)38-28(42)22-8-7-21(31)11-24(22)30(33,34)35;1-11-9-30(10-12(2)29(11)3)19-8-17(24)16(22)7-18(19)28-20(31)14-5-4-13(23)6-15(14)21(25,26)27;14-10(15)8-6-11-9(12-7-8)13-4-2-1-3-5-13/h7-8,11-15,18-19H,4-6,9-10,16-17H2,1-3H3,(H,38,42);4-8,11-12H,9-10H2,1-3H3,(H,28,31);6-7,14-15H,1-5H2/t18-,19+;11-,12+;.
What are the key properties of N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid?
N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid has a molecular weight of 1301.98 g/mol, XLogP of 10.89, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide;4-fluoro-N-[4-fluoro-5-(2-piperidin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide;(2-piperidin-1-ylpyrimidin-5-yl)boronic acid is sourced from PubChem (CID 167584722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).