2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide

C30H37BrF6N2O2 — CID 147897915

IUPAC2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide
SMILESCCCc1cc(C(CC(C)c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1CC(C)C
InChIInChI=1S/C30H37BrF6N2O2/c1-6-7-21-13-22(11-19(5)24(21)10-17(2)3)25(30(35,36)37)12-18(4)20-8-9-23(26(31)14-20)28(41)38-15-27(40)39-16-29(32,33)34/h8-9,11,13-14,17-18,25H,6-7,10,12,15-16H2,1-5H3,(H,38,41)(H,39,40)
InChIKeyIDRFQOSLGYATEY-UHFFFAOYSA-N
MW651.53 g/mol
LogP8.16
Rot. Bonds12

About 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide

2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide (PubChem CID 147897915) has the molecular formula C30H37BrF6N2O2 and a molecular weight of 651.53 g/mol. Its IUPAC name is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide
PubChem CID147897915
Molecular FormulaC30H37BrF6N2O2
Molecular Weight651.53 g/mol
Exact Mass650.19
IUPAC Name2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide
SMILESCCCc1cc(C(CC(C)c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1CC(C)C
InChIInChI=1S/C30H37BrF6N2O2/c1-6-7-21-13-22(11-19(5)24(21)10-17(2)3)25(30(35,36)37)12-18(4)20-8-9-23(26(31)14-20)28(41)38-15-27(40)39-16-29(32,33)34/h8-9,11,13-14,17-18,25H,6-7,10,12,15-16H2,1-5H3,(H,38,41)(H,39,40)
InChIKeyIDRFQOSLGYATEY-UHFFFAOYSA-N
XLogP8.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.53
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide (CID 147897915) is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide is CCCc1cc(C(CC(C)c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(C)c1CC(C)C.
What is the InChIKey of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide?
The InChIKey is IDRFQOSLGYATEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrF6N2O2/c1-6-7-21-13-22(11-19(5)24(21)10-17(2)3)25(30(35,36)37)12-18(4)20-8-9-23(26(31)14-20)28(41)38-15-27(40)39-16-29(32,33)34/h8-9,11,13-14,17-18,25H,6-7,10,12,15-16H2,1-5H3,(H,38,41)(H,39,40).
What are the key properties of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide?
2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide has a molecular weight of 651.53 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5,5,5-trifluoro-4-[3-methyl-4-(2-methylpropyl)-5-propylphenyl]pentan-2-yl]benzamide is sourced from PubChem (CID 147897915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).