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

C25H29BrF3N3O3 — CID 46893096

IUPACN-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H29BrF3N3O3/c1-31(2)14-15-32(3)22(33)21(16-17-4-8-19(26)9-5-17)30-23(34)24(12-13-24)18-6-10-20(11-7-18)35-25(27,28)29/h4-11,21H,12-16H2,1-3H3,(H,30,34)/t21-/m0/s1
InChIKeyKLGGBGDDMBJXRW-NRFANRHFSA-N
MW556.42 g/mol
LogP4.13
Rot. Bonds10

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

N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 46893096) has the molecular formula C25H29BrF3N3O3 and a molecular weight of 556.42 g/mol. Its IUPAC name is N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID46893096
Molecular FormulaC25H29BrF3N3O3
Molecular Weight556.42 g/mol
Exact Mass555.13
IUPAC NameN-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H29BrF3N3O3/c1-31(2)14-15-32(3)22(33)21(16-17-4-8-19(26)9-5-17)30-23(34)24(12-13-24)18-6-10-20(11-7-18)35-25(27,28)29/h4-11,21H,12-16H2,1-3H3,(H,30,34)/t21-/m0/s1
InChIKeyKLGGBGDDMBJXRW-NRFANRHFSA-N
XLogP4.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate
CID 91081896
N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91230378
N-[3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 75229217
N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91161330
N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 153279930
N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 162587574
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 43467746
N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91304010
(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104906047
1-(4-bromophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 55521666
1-(4-bromophenyl)-N-(1-ethoxypropan-2-yl)cyclopropane-1-carboxamide
CID 47901796
N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 162587570

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 46893096) is N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is KLGGBGDDMBJXRW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29BrF3N3O3/c1-31(2)14-15-32(3)22(33)21(16-17-4-8-19(26)9-5-17)30-23(34)24(12-13-24)18-6-10-20(11-7-18)35-25(27,28)29/h4-11,21H,12-16H2,1-3H3,(H,30,34)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 556.42 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 46893096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).