N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide

C23H20BrF3N2O3 — CID 163259770

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H20BrF3N2O3/c24-15-9-5-13(6-10-15)19(23(25,26)27)28-20(30)14-7-11-16(12-8-14)29-21(31)17-3-1-2-4-18(17)22(29)32/h1-6,9-10,14,16,19H,7-8,11-12H2,(H,28,30)/t14?,16?,19-/m0/s1
InChIKeyVBIMALXNRGBWGZ-KJXMEXGPSA-N
MW509.32 g/mol
LogP5.02
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide (PubChem CID 163259770) has the molecular formula C23H20BrF3N2O3 and a molecular weight of 509.32 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide
PubChem CID163259770
Molecular FormulaC23H20BrF3N2O3
Molecular Weight509.32 g/mol
Exact Mass508.06
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H20BrF3N2O3/c24-15-9-5-13(6-10-15)19(23(25,26)27)28-20(30)14-7-11-16(12-8-14)29-21(31)17-3-1-2-4-18(17)22(29)32/h1-6,9-10,14,16,19H,7-8,11-12H2,(H,28,30)/t14?,16?,19-/m0/s1
InChIKeyVBIMALXNRGBWGZ-KJXMEXGPSA-N
XLogP5.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.32
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
CID 163259819
1-(2-fluorophenyl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794457
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
CID 1217670
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 163260581
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794396
N-[1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]cyclopropanecarboxamide
CID 119033895
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
4-[[4-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide
CID 53238736
2-[4-(piperidine-1-carbonyl)cyclohexyl]isoindole-1,3-dione
CID 1122069
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794486
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794869
2-cyclodecylisoindole-1,3-dione
CID 123786237

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide (CID 163259770) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide is O=C(N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C1CCC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is VBIMALXNRGBWGZ-KJXMEXGPSA-N. The full InChI is InChI=1S/C23H20BrF3N2O3/c24-15-9-5-13(6-10-15)19(23(25,26)27)28-20(30)14-7-11-16(12-8-14)29-21(31)17-3-1-2-4-18(17)22(29)32/h1-6,9-10,14,16,19H,7-8,11-12H2,(H,28,30)/t14?,16?,19-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 509.32 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 163259770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).