tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid

C68H66Br2F6N8O11 — CID 163798440

IUPACtert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)CNCc1ccc(-c2ncc(Br)cn2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(-c4ncc(Br)cn4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C34H32BrF3N4O5.C17H20BrN3O2.C17H14F3NO4/c1-33(2,3)47-30(44)20-42(19-21-5-7-22(8-6-21)31-39-17-25(35)18-40-31)32(45)23-9-12-26(13-10-23)41-29(43)15-24-11-14-27(46-4)16-28(24)34(36,37)38;1-17(2,3)23-15(22)11-19-8-12-4-6-13(7-5-12)16-20-9-14(18)10-21-16;1-25-13-7-4-11(14(9-13)17(18,19)20)8-15(22)21-12-5-2-10(3-6-12)16(23)24/h5-14,16-18H,15,19-20H2,1-4H3,(H,41,43);4-7,9-10,19H,8,11H2,1-3H3;2-7,9H,8H2,1H3,(H,21,22)(H,23,24)
InChIKeyNCWBBEBSAYTGQK-UHFFFAOYSA-N
MW1445.12 g/mol
LogP14.03
Rot. Bonds20

About tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid

tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid (PubChem CID 163798440) has the molecular formula C68H66Br2F6N8O11 and a molecular weight of 1445.12 g/mol. Its IUPAC name is tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Nametert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
PubChem CID163798440
Molecular FormulaC68H66Br2F6N8O11
Molecular Weight1445.12 g/mol
Exact Mass1442.31
IUPAC Nametert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)CNCc1ccc(-c2ncc(Br)cn2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(-c4ncc(Br)cn4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C34H32BrF3N4O5.C17H20BrN3O2.C17H14F3NO4/c1-33(2,3)47-30(44)20-42(19-21-5-7-22(8-6-21)31-39-17-25(35)18-40-31)32(45)23-9-12-26(13-10-23)41-29(43)15-24-11-14-27(46-4)16-28(24)34(36,37)38;1-17(2,3)23-15(22)11-19-8-12-4-6-13(7-5-12)16-20-9-14(18)10-21-16;1-25-13-7-4-11(14(9-13)17(18,19)20)8-15(22)21-12-5-2-10(3-6-12)16(23)24/h5-14,16-18H,15,19-20H2,1-4H3,(H,41,43);4-7,9-10,19H,8,11H2,1-3H3;2-7,9H,8H2,1H3,(H,21,22)(H,23,24)
InChIKeyNCWBBEBSAYTGQK-UHFFFAOYSA-N
XLogP14.03
TPSA250.46 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.12
LogP ≤ 514.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate
CID 71111625
tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 161000187
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
CID 71111974
4-[[[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]methyl]benzoic acid
CID 123681704
tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
CID 157218190
2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 71111648
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284796
2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284702
2-[[4-(5-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89285172
2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284729
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid
CID 89284941
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid
CID 71111964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid?
The IUPAC name of tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid (CID 163798440) is tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid is CC(C)(C)OC(=O)CNCc1ccc(-c2ncc(Br)cn2)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(-c4ncc(Br)cn4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid?
The InChIKey is NCWBBEBSAYTGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrF3N4O5.C17H20BrN3O2.C17H14F3NO4/c1-33(2,3)47-30(44)20-42(19-21-5-7-22(8-6-21)31-39-17-25(35)18-40-31)32(45)23-9-12-26(13-10-23)41-29(43)15-24-11-14-27(46-4)16-28(24)34(36,37)38;1-17(2,3)23-15(22)11-19-8-12-4-6-13(7-5-12)16-20-9-14(18)10-21-16;1-25-13-7-4-11(14(9-13)17(18,19)20)8-15(22)21-12-5-2-10(3-6-12)16(23)24/h5-14,16-18H,15,19-20H2,1-4H3,(H,41,43);4-7,9-10,19H,8,11H2,1-3H3;2-7,9H,8H2,1H3,(H,21,22)(H,23,24).
What are the key properties of tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid?
tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid has a molecular weight of 1445.12 g/mol, XLogP of 14.03, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methylamino]acetate;tert-butyl 2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 163798440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).