N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide

C20H21Br2F3N2O2 — CID 125498488

IUPACN-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1C
InChIInChI=1S/C20H21Br2F3N2O2/c1-3-18(28)26-10-13-4-5-17(6-12(13)2)27-11-19(29,20(23,24)25)14-7-15(21)9-16(22)8-14/h4-9,27,29H,3,10-11H2,1-2H3,(H,26,28)/t19-/m1/s1
InChIKeyKEKNNUGJAWLHIR-LJQANCHMSA-N
MW538.20 g/mol
LogP5.41
Rot. Bonds7

About N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide

N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide (PubChem CID 125498488) has the molecular formula C20H21Br2F3N2O2 and a molecular weight of 538.20 g/mol. Its IUPAC name is N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide
PubChem CID125498488
Molecular FormulaC20H21Br2F3N2O2
Molecular Weight538.20 g/mol
Exact Mass535.99
IUPAC NameN-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1C
InChIInChI=1S/C20H21Br2F3N2O2/c1-3-18(28)26-10-13-4-5-17(6-12(13)2)27-11-19(29,20(23,24)25)14-7-15(21)9-16(22)8-14/h4-9,27,29H,3,10-11H2,1-2H3,(H,26,28)/t19-/m1/s1
InChIKeyKEKNNUGJAWLHIR-LJQANCHMSA-N
XLogP5.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.20
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
CID 125498154
3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
CID 125497447
2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
CID 125497774
N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide
CID 125498032
tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate
CID 125497168
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
CID 125497846
N-[[4-[[(2S)-2-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
CID 125498377
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea
CID 125498031
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
CID 125498189
(3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
CID 125497840
tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 125497615
tert-butyl N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 125497621

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide?
The IUPAC name of N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide (CID 125498488) is N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide is CCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1C.
What is the InChIKey of N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide?
The InChIKey is KEKNNUGJAWLHIR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21Br2F3N2O2/c1-3-18(28)26-10-13-4-5-17(6-12(13)2)27-11-19(29,20(23,24)25)14-7-15(21)9-16(22)8-14/h4-9,27,29H,3,10-11H2,1-2H3,(H,26,28)/t19-/m1/s1.
What are the key properties of N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide?
N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide has a molecular weight of 538.20 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide is sourced from PubChem (CID 125498488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).