N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C23H25BrF3NO3 — CID 91161330

IUPACN-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCCOC(C)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C23H25BrF3NO3/c1-3-30-15(2)20(14-16-4-8-18(24)9-5-16)28-21(29)22(12-13-22)17-6-10-19(11-7-17)31-23(25,26)27/h4-11,15,20H,3,12-14H2,1-2H3,(H,28,29)
InChIKeyHRBOTVPKWJHHKN-UHFFFAOYSA-N
MW500.36 g/mol
LogP5.53
Rot. Bonds9

About N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 91161330) has the molecular formula C23H25BrF3NO3 and a molecular weight of 500.36 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID91161330
Molecular FormulaC23H25BrF3NO3
Molecular Weight500.36 g/mol
Exact Mass499.10
IUPAC NameN-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCCOC(C)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C23H25BrF3NO3/c1-3-30-15(2)20(14-16-4-8-18(24)9-5-16)28-21(29)22(12-13-22)17-6-10-19(11-7-17)31-23(25,26)27/h4-11,15,20H,3,12-14H2,1-2H3,(H,28,29)
InChIKeyHRBOTVPKWJHHKN-UHFFFAOYSA-N
XLogP5.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate
CID 91081896
N-[(2S)-3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 46893096
N-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91230378
1-(4-bromophenyl)-N-(1-ethoxypropan-2-yl)cyclopropane-1-carboxamide
CID 47901796
1-(4-bromophenyl)-3-ethoxy-N-ethylbutan-2-amine
CID 64535614
[3-ethoxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]hydrazine
CID 105270915
N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 153279930
3-methoxy-N-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
CID 79616456
1-(4-bromophenyl)-N-[(2R)-4-methoxybutan-2-yl]cyclobutane-1-carboxamide
CID 52843334
1-(4-bromophenyl)-N-pentan-3-ylcyclopentane-1-carboxamide
CID 46561555
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 43467746
4-(4-bromophenyl)-N-[(2R)-butan-2-yl]oxane-4-carboxamide
CID 95149227

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 91161330) is N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is CCOC(C)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is HRBOTVPKWJHHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF3NO3/c1-3-30-15(2)20(14-16-4-8-18(24)9-5-16)28-21(29)22(12-13-22)17-6-10-19(11-7-17)31-23(25,26)27/h4-11,15,20H,3,12-14H2,1-2H3,(H,28,29).
What are the key properties of N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 500.36 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-ethoxybutan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91161330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).