N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine

C42H51BrCl3F3N8O2 — CID 167575421

IUPACN-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1.Cc1cc(Br)ccc1CNC(=O)N1CCC(C(C)(C)C)C1.Clc1ccnc(Cl)n1
InChIInChI=1S/C21H24ClF3N4O.C17H25BrN2O.C4H2Cl2N2/c1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17;1-12-9-15(18)6-5-13(12)10-19-16(21)20-8-7-14(11-20)17(2,3)4;5-3-1-2-7-4(6)8-3/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30);5-6,9,14H,7-8,10-11H2,1-4H3,(H,19,21);1-2H
InChIKeyGLQYZZYOWIYYBE-UHFFFAOYSA-N
MW943.18 g/mol
LogP11.51
Rot. Bonds5

About N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine

N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine (PubChem CID 167575421) has the molecular formula C42H51BrCl3F3N8O2 and a molecular weight of 943.18 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine
PubChem CID167575421
Molecular FormulaC42H51BrCl3F3N8O2
Molecular Weight943.18 g/mol
Exact Mass940.23
IUPAC NameN-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1.Cc1cc(Br)ccc1CNC(=O)N1CCC(C(C)(C)C)C1.Clc1ccnc(Cl)n1
InChIInChI=1S/C21H24ClF3N4O.C17H25BrN2O.C4H2Cl2N2/c1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17;1-12-9-15(18)6-5-13(12)10-19-16(21)20-8-7-14(11-20)17(2,3)4;5-3-1-2-7-4(6)8-3/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30);5-6,9,14H,7-8,10-11H2,1-4H3,(H,19,21);1-2H
InChIKeyGLQYZZYOWIYYBE-UHFFFAOYSA-N
XLogP11.51
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.18
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine
CID 157252767
2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159238066
3-(4-Bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane
CID 159444907
tert-butyl N-[[5-(2-aminopyrimidin-4-yl)-2-cyanophenyl]methyl]-N-methylcarbamate;tert-butyl N-[(5-bromo-2-cyanophenyl)methyl]-N-methylcarbamate;4-chloropyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159648471
tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine;methane
CID 161358029
3-(4-Bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine
CID 161701561
N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167588282
N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-propan-2-ylpyrrolidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167589244
N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide;2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine;3-tert-butylpyrrolidine;hydrochloride
CID 167687679

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine (CID 167575421) is N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine is CC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1.Cc1cc(Br)ccc1CNC(=O)N1CCC(C(C)(C)C)C1.Clc1ccnc(Cl)n1.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine?
The InChIKey is GLQYZZYOWIYYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O.C17H25BrN2O.C4H2Cl2N2/c1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17;1-12-9-15(18)6-5-13(12)10-19-16(21)20-8-7-14(11-20)17(2,3)4;5-3-1-2-7-4(6)8-3/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30);5-6,9,14H,7-8,10-11H2,1-4H3,(H,19,21);1-2H.
What are the key properties of N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine?
N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine has a molecular weight of 943.18 g/mol, XLogP of 11.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine is sourced from PubChem (CID 167575421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).