N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C25H28BrF4N3O2 — CID 75229217

IUPACN-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)CCN(C)C(=O)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C25H28BrF4N3O2/c1-32(2)12-13-33(3)22(34)21(14-16-4-7-18(26)8-5-16)31-23(35)24(10-11-24)19-9-6-17(15-20(19)27)25(28,29)30/h4-9,15,21H,10-14H2,1-3H3,(H,31,35)
InChIKeyAACJESKTKLWTGN-UHFFFAOYSA-N
MW558.41 g/mol
LogP4.39
Rot. Bonds9

About N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 75229217) has the molecular formula C25H28BrF4N3O2 and a molecular weight of 558.41 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID75229217
Molecular FormulaC25H28BrF4N3O2
Molecular Weight558.41 g/mol
Exact Mass557.13
IUPAC NameN-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)CCN(C)C(=O)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C25H28BrF4N3O2/c1-32(2)12-13-33(3)22(34)21(14-16-4-7-18(26)8-5-16)31-23(35)24(10-11-24)19-9-6-17(15-20(19)27)25(28,29)30/h4-9,15,21H,10-14H2,1-3H3,(H,31,35)
InChIKeyAACJESKTKLWTGN-UHFFFAOYSA-N
XLogP4.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 75229217) is N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CN(C)CCN(C)C(=O)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is AACJESKTKLWTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF4N3O2/c1-32(2)12-13-33(3)22(34)21(14-16-4-7-18(26)8-5-16)31-23(35)24(10-11-24)19-9-6-17(15-20(19)27)25(28,29)30/h4-9,15,21H,10-14H2,1-3H3,(H,31,35).
What are the key properties of N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 558.41 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 75229217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).