N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C21H22ClF3N2O4 — CID 89026377

IUPACN-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C(C)(C)NC(=O)C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C21H22ClF3N2O4/c1-12(28)14-6-9-17(16(22)10-14)31-15-7-4-13(5-8-15)11-26-18(29)20(2,3)27-19(30)21(23,24)25/h4-10,12,28H,11H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyLRVYVLCRXKYHMG-UHFFFAOYSA-N
MW458.86 g/mol
LogP4.26
Rot. Bonds7

About N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 89026377) has the molecular formula C21H22ClF3N2O4 and a molecular weight of 458.86 g/mol. Its IUPAC name is N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound NameN-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID89026377
Molecular FormulaC21H22ClF3N2O4
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC NameN-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C(C)(C)NC(=O)C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C21H22ClF3N2O4/c1-12(28)14-6-9-17(16(22)10-14)31-15-7-4-13(5-8-15)11-26-18(29)20(2,3)27-19(30)21(23,24)25/h4-10,12,28H,11H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyLRVYVLCRXKYHMG-UHFFFAOYSA-N
XLogP4.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Related Compounds

(1R)-1-[3-chloro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 63374564
4-chloro-N-[1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-methyl-1-oxopropan-2-yl]benzamide
CID 46911102
2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide
CID 70846544
4-[2-chloro-4-(1-hydroxyethyl)phenoxy]benzamide
CID 62911692
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541
(1R)-1-[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]ethanol
CID 78952850
[(E)-but-2-en-2-yl] N-[(2S)-6-acetamido-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxohexan-2-yl]carbamate
CID 70846596
(1S)-1-[4-(2-chloro-4-fluorophenoxy)phenyl]ethanol
CID 63374529
[(E)-but-2-en-2-yl] N-[(2S)-1-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methylamino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
CID 70846537
N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 81145340
(1S)-1-[3-chloro-4-(3,5-dimethylphenoxy)phenyl]ethanol
CID 55183054
(1S)-1-[3-chloro-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanol
CID 55182879

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 89026377) is N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CC(O)c1ccc(Oc2ccc(CNC(=O)C(C)(C)NC(=O)C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is LRVYVLCRXKYHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O4/c1-12(28)14-6-9-17(16(22)10-14)31-15-7-4-13(5-8-15)11-26-18(29)20(2,3)27-19(30)21(23,24)25/h4-10,12,28H,11H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 458.86 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 89026377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).