3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide

C21H22F6N2O3 — CID 125497360

IUPAC3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
SMILESCOCCC(=O)NCc1ccc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C21H22F6N2O3/c1-32-10-9-18(30)28-12-14-5-7-17(8-6-14)29-13-19(31,21(25,26)27)15-3-2-4-16(11-15)20(22,23)24/h2-8,11,29,31H,9-10,12-13H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyISIVPAFTHGZNFN-IBGZPJMESA-N
MW464.41 g/mol
LogP4.22
Rot. Bonds9

About 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide

3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide (PubChem CID 125497360) has the molecular formula C21H22F6N2O3 and a molecular weight of 464.41 g/mol. Its IUPAC name is 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
PubChem CID125497360
Molecular FormulaC21H22F6N2O3
Molecular Weight464.41 g/mol
Exact Mass464.15
IUPAC Name3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
SMILESCOCCC(=O)NCc1ccc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C21H22F6N2O3/c1-32-10-9-18(30)28-12-14-5-7-17(8-6-14)29-13-19(31,21(25,26)27)15-3-2-4-16(11-15)20(22,23)24/h2-8,11,29,31H,9-10,12-13H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyISIVPAFTHGZNFN-IBGZPJMESA-N
XLogP4.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
CID 125497395
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea
CID 125498123
(3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide
CID 125498450
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
CID 125498189
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498524
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498523
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
3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
CID 125497346
2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
CID 125497851

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide?
The IUPAC name of 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide (CID 125497360) is 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide?
The canonical SMILES for 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide is COCCC(=O)NCc1ccc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1.
What is the InChIKey of 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide?
The InChIKey is ISIVPAFTHGZNFN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F6N2O3/c1-32-10-9-18(30)28-12-14-5-7-17(8-6-14)29-13-19(31,21(25,26)27)15-3-2-4-16(11-15)20(22,23)24/h2-8,11,29,31H,9-10,12-13H2,1H3,(H,28,30)/t19-/m0/s1.
What are the key properties of 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide?
3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide has a molecular weight of 464.41 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide is sourced from PubChem (CID 125497360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).