N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide

C21H31BrF3NO2Si — CID 163259766

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H31BrF3NO2Si/c1-20(2,3)29(4,5)28-17-12-8-15(9-13-17)19(27)26-18(21(23,24)25)14-6-10-16(22)11-7-14/h6-7,10-11,15,17-18H,8-9,12-13H2,1-5H3,(H,26,27)/t15?,17?,18-/m0/s1
InChIKeySWTPIKFKKCAHDR-VJFUWPCTSA-N
MW494.47 g/mol
LogP6.75
Rot. Bonds5

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide (PubChem CID 163259766) has the molecular formula C21H31BrF3NO2Si and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide
PubChem CID163259766
Molecular FormulaC21H31BrF3NO2Si
Molecular Weight494.47 g/mol
Exact Mass493.13
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H31BrF3NO2Si/c1-20(2,3)29(4,5)28-17-12-8-15(9-13-17)19(27)26-18(21(23,24)25)14-6-10-16(22)11-7-14/h6-7,10-11,15,17-18H,8-9,12-13H2,1-5H3,(H,26,27)/t15?,17?,18-/m0/s1
InChIKeySWTPIKFKKCAHDR-VJFUWPCTSA-N
XLogP6.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide (CID 163259766) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide is CC(C)(C)[Si](C)(C)OC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide?
The InChIKey is SWTPIKFKKCAHDR-VJFUWPCTSA-N. The full InChI is InChI=1S/C21H31BrF3NO2Si/c1-20(2,3)29(4,5)28-17-12-8-15(9-13-17)19(27)26-18(21(23,24)25)14-6-10-16(22)11-7-14/h6-7,10-11,15,17-18H,8-9,12-13H2,1-5H3,(H,26,27)/t15?,17?,18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide is sourced from PubChem (CID 163259766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).