N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide

C22H19BrF9NO — CID 145448262

IUPACN-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)ccc1Br)[C@@H](C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19BrF9NO/c1-11(14-6-17(21(27,28)29)9-18(7-14)22(30,31)32)12(2)33(13(3)34)10-15-8-16(20(24,25)26)4-5-19(15)23/h4-9,11-12H,10H2,1-3H3/t11?,12-/m0/s1
InChIKeyPMLMBJJYKNIDMU-KIYNQFGBSA-N
MW564.29 g/mol
LogP8.05
Rot. Bonds5

About N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide

N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 145448262) has the molecular formula C22H19BrF9NO and a molecular weight of 564.29 g/mol. Its IUPAC name is N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID145448262
Molecular FormulaC22H19BrF9NO
Molecular Weight564.29 g/mol
Exact Mass563.05
IUPAC NameN-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)ccc1Br)[C@@H](C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19BrF9NO/c1-11(14-6-17(21(27,28)29)9-18(7-14)22(30,31)32)12(2)33(13(3)34)10-15-8-16(20(24,25)26)4-5-19(15)23/h4-9,11-12H,10H2,1-3H3/t11?,12-/m0/s1
InChIKeyPMLMBJJYKNIDMU-KIYNQFGBSA-N
XLogP8.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.29
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide (CID 145448262) is N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)N(Cc1cc(C(F)(F)F)ccc1Br)[C@@H](C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is PMLMBJJYKNIDMU-KIYNQFGBSA-N. The full InChI is InChI=1S/C22H19BrF9NO/c1-11(14-6-17(21(27,28)29)9-18(7-14)22(30,31)32)12(2)33(13(3)34)10-15-8-16(20(24,25)26)4-5-19(15)23/h4-9,11-12H,10H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide?
N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 564.29 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 145448262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).