N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

C24H26BrCl2N3O2 — CID 46893358

IUPACN-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCN1CCN(C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIInChI=1S/C24H26BrCl2N3O2/c1-29-10-12-30(13-11-29)22(31)21(14-16-2-4-17(25)5-3-16)28-23(32)24(8-9-24)19-7-6-18(26)15-20(19)27/h2-7,15,21H,8-14H2,1H3,(H,28,32)/t21-/m0/s1
InChIKeyYNGDZADJXARDMA-NRFANRHFSA-N
MW539.30 g/mol
LogP4.29
Rot. Bonds6

About N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 46893358) has the molecular formula C24H26BrCl2N3O2 and a molecular weight of 539.30 g/mol. Its IUPAC name is N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID46893358
Molecular FormulaC24H26BrCl2N3O2
Molecular Weight539.30 g/mol
Exact Mass537.06
IUPAC NameN-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCN1CCN(C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIInChI=1S/C24H26BrCl2N3O2/c1-29-10-12-30(13-11-29)22(31)21(14-16-2-4-17(25)5-3-16)28-23(32)24(8-9-24)19-7-6-18(26)15-20(19)27/h2-7,15,21H,8-14H2,1H3,(H,28,32)/t21-/m0/s1
InChIKeyYNGDZADJXARDMA-NRFANRHFSA-N
XLogP4.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 56676958
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 46892601
1-(2,4-dichlorophenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]cyclopropane-1-carboxamide
CID 46892975
N-[(2S)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 46892977
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 57522018
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]cyclopropane-1-carboxamide
CID 57522019
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 57522130
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 57522131
N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 57522132
N-[(2S)-3-(4-bromophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 57522133
N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(4-bromophenyl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 57522134
2-(4-chlorophenyl)-N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 57888832

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 46893358) is N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is CN1CCN(C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1.
What is the InChIKey of N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is YNGDZADJXARDMA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26BrCl2N3O2/c1-29-10-12-30(13-11-29)22(31)21(14-16-2-4-17(25)5-3-16)28-23(32)24(8-9-24)19-7-6-18(26)15-20(19)27/h2-7,15,21H,8-14H2,1H3,(H,28,32)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 539.30 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46893358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).