N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide

C22H22F6N2O5 — CID 138632795

IUPACN-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
SMILESO=C(COc1ccc(C(F)(F)F)cc1)NCC[C@H](O)CNC(=O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N2O5/c23-21(24,25)14-1-5-17(6-2-14)34-12-19(32)29-10-9-16(31)11-30-20(33)13-35-18-7-3-15(4-8-18)22(26,27)28/h1-8,16,31H,9-13H2,(H,29,32)(H,30,33)/t16-/m0/s1
InChIKeyVMAGUCMLEVERHD-INIZCTEOSA-N
MW508.42 g/mol
LogP3.17
Rot. Bonds11

About N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide

N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide (PubChem CID 138632795) has the molecular formula C22H22F6N2O5 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
PubChem CID138632795
Molecular FormulaC22H22F6N2O5
Molecular Weight508.42 g/mol
Exact Mass508.14
IUPAC NameN-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
SMILESO=C(COc1ccc(C(F)(F)F)cc1)NCC[C@H](O)CNC(=O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N2O5/c23-21(24,25)14-1-5-17(6-2-14)34-12-19(32)29-10-9-16(31)11-30-20(33)13-35-18-7-3-15(4-8-18)22(26,27)28/h1-8,16,31H,9-13H2,(H,29,32)(H,30,33)/t16-/m0/s1
InChIKeyVMAGUCMLEVERHD-INIZCTEOSA-N
XLogP3.17
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303175
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide
CID 138632457
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-phenoxyacetamide
CID 90534682
N-propyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]acetamide
CID 8510023
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]acetamide
CID 8510054
4-methoxy-N-[2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]benzamide
CID 60513577
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide
CID 119751739
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide (CID 138632795) is N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide is O=C(COc1ccc(C(F)(F)F)cc1)NCC[C@H](O)CNC(=O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is VMAGUCMLEVERHD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F6N2O5/c23-21(24,25)14-1-5-17(6-2-14)34-12-19(32)29-10-9-16(31)11-30-20(33)13-35-18-7-3-15(4-8-18)22(26,27)28/h1-8,16,31H,9-13H2,(H,29,32)(H,30,33)/t16-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide?
N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 508.42 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 138632795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).