N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide

C20H19Cl4F3N2O2 — CID 125497846

IUPACN-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H19Cl4F3N2O2/c1-2-3-17(30)28-9-11-4-5-13(8-14(11)21)29-10-19(31,20(25,26)27)12-6-15(22)18(24)16(23)7-12/h4-8,29,31H,2-3,9-10H2,1H3,(H,28,30)/t19-/m1/s1
InChIKeySUPPLMKOULCVAW-LJQANCHMSA-N
MW518.19 g/mol
LogP6.58
Rot. Bonds8

About N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide

N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide (PubChem CID 125497846) has the molecular formula C20H19Cl4F3N2O2 and a molecular weight of 518.19 g/mol. Its IUPAC name is N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
PubChem CID125497846
Molecular FormulaC20H19Cl4F3N2O2
Molecular Weight518.19 g/mol
Exact Mass516.02
IUPAC NameN-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H19Cl4F3N2O2/c1-2-3-17(30)28-9-11-4-5-13(8-14(11)21)29-10-19(31,20(25,26)27)12-6-15(22)18(24)16(23)7-12/h4-8,29,31H,2-3,9-10H2,1H3,(H,28,30)/t19-/m1/s1
InChIKeySUPPLMKOULCVAW-LJQANCHMSA-N
XLogP6.58
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.19
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide
CID 10116556
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CID 44323984
3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 44324216
2-(3,4-Dichlorophenyl)-1-(4-fluoroanilino)butan-2-ol
CID 69344220
N-[4-{[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino}-2-(trifluoromethyl)benzyl]propane amide
CID 86718270
N-[1-[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]phenyl]ethyl]propanamide
CID 87320878
N-[[4-[[3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 89156473
N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 89181062
N-[[4-[2,2-dioxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 89181191
N-[[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)oxathiazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 124184037
2-chloro-4-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide
CID 142321163
N-[1-[4-[2,6-dichloro-4-(trifluoromethyl)anilino]phenyl]-2-hydroxy-2-methylpropyl]acetamide
CID 153320776

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide?
The IUPAC name of N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide (CID 125497846) is N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide.
What is the SMILES notation for N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide?
The canonical SMILES for N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide?
The InChIKey is SUPPLMKOULCVAW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19Cl4F3N2O2/c1-2-3-17(30)28-9-11-4-5-13(8-14(11)21)29-10-19(31,20(25,26)27)12-6-15(22)18(24)16(23)7-12/h4-8,29,31H,2-3,9-10H2,1H3,(H,28,30)/t19-/m1/s1.
What are the key properties of N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide?
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide has a molecular weight of 518.19 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide is sourced from PubChem (CID 125497846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).