N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide

C24H29BrFN3O2 — CID 68755846

IUPACN-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C)CCNC(=O)[C@H](Cc1ccc(Br)cc1)N(C)C(=O)C1(c2ccccc2F)CC1
InChIInChI=1S/C24H29BrFN3O2/c1-28(2)15-14-27-22(30)21(16-17-8-10-18(25)11-9-17)29(3)23(31)24(12-13-24)19-6-4-5-7-20(19)26/h4-11,21H,12-16H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyHDEGAUMDXRLSDU-NRFANRHFSA-N
MW490.42 g/mol
LogP3.37
Rot. Bonds9

About N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide

N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 68755846) has the molecular formula C24H29BrFN3O2 and a molecular weight of 490.42 g/mol. Its IUPAC name is N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID68755846
Molecular FormulaC24H29BrFN3O2
Molecular Weight490.42 g/mol
Exact Mass489.14
IUPAC NameN-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C)CCNC(=O)[C@H](Cc1ccc(Br)cc1)N(C)C(=O)C1(c2ccccc2F)CC1
InChIInChI=1S/C24H29BrFN3O2/c1-28(2)15-14-27-22(30)21(16-17-8-10-18(25)11-9-17)29(3)23(31)24(12-13-24)19-6-4-5-7-20(19)26/h4-11,21H,12-16H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyHDEGAUMDXRLSDU-NRFANRHFSA-N
XLogP3.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide (CID 68755846) is N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide is CN(C)CCNC(=O)[C@H](Cc1ccc(Br)cc1)N(C)C(=O)C1(c2ccccc2F)CC1.
What is the InChIKey of N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is HDEGAUMDXRLSDU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29BrFN3O2/c1-28(2)15-14-27-22(30)21(16-17-8-10-18(25)11-9-17)29(3)23(31)24(12-13-24)19-6-4-5-7-20(19)26/h4-11,21H,12-16H2,1-3H3,(H,27,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide?
N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 490.42 g/mol, XLogP of 3.37, 9 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-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 68755846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).