(2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide

C36H38F5N3O3 — CID 69089990

IUPAC(2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide
SMILESCNC(=O)Cc1ccccc1.CNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)F)c1)c1ccc(C)cc1
InChIInChI=1S/C27H27F5N2O2.C9H11NO/c1-17-6-11-19(12-7-17)24(25(35)33-2)34-23(20-4-3-5-22(16-20)36-26(28)29)15-10-18-8-13-21(14-9-18)27(30,31)32;1-10-9(11)7-8-5-3-2-4-6-8/h3-9,11-14,16,23-24,26,34H,10,15H2,1-2H3,(H,33,35);2-6H,7H2,1H3,(H,10,11)/t23-,24+;/m0./s1
InChIKeySCGVIYFVQAWFLB-KZDWWKKTSA-N
MW655.71 g/mol
LogP7.34
Rot. Bonds12

About (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide

(2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide (PubChem CID 69089990) has the molecular formula C36H38F5N3O3 and a molecular weight of 655.71 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide
PubChem CID69089990
Molecular FormulaC36H38F5N3O3
Molecular Weight655.71 g/mol
Exact Mass655.28
IUPAC Name(2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide
SMILESCNC(=O)Cc1ccccc1.CNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)F)c1)c1ccc(C)cc1
InChIInChI=1S/C27H27F5N2O2.C9H11NO/c1-17-6-11-19(12-7-17)24(25(35)33-2)34-23(20-4-3-5-22(16-20)36-26(28)29)15-10-18-8-13-21(14-9-18)27(30,31)32;1-10-9(11)7-8-5-3-2-4-6-8/h3-9,11-14,16,23-24,26,34H,10,15H2,1-2H3,(H,33,35);2-6H,7H2,1H3,(H,10,11)/t23-,24+;/m0./s1
InChIKeySCGVIYFVQAWFLB-KZDWWKKTSA-N
XLogP7.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(1R)-1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68769278
(2R)-2-[[1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 162541004
(2R,3S)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-3-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)propyl]amino]-N,N'-dimethyl-2,3-diphenylbutanediamide
CID 87689535
(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 90804133
(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 90781931
(2R)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553827
(2R)-2-[[(1R)-1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766674
(2R)-N-methyl-2-phenyl-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide
CID 59553811
2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68767356
(2R)-2-[[(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553628
(2R)-2-[[(1S)-1-(4-methoxy-3-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553671
(2R)-2-[[(1R)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553616

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide (CID 69089990) is (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide is CNC(=O)Cc1ccccc1.CNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)F)c1)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide?
The InChIKey is SCGVIYFVQAWFLB-KZDWWKKTSA-N. The full InChI is InChI=1S/C27H27F5N2O2.C9H11NO/c1-17-6-11-19(12-7-17)24(25(35)33-2)34-23(20-4-3-5-22(16-20)36-26(28)29)15-10-18-8-13-21(14-9-18)27(30,31)32;1-10-9(11)7-8-5-3-2-4-6-8/h3-9,11-14,16,23-24,26,34H,10,15H2,1-2H3,(H,33,35);2-6H,7H2,1H3,(H,10,11)/t23-,24+;/m0./s1.
What are the key properties of (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide?
(2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide has a molecular weight of 655.71 g/mol, XLogP of 7.34, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-[3-(difluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide;N-methyl-2-phenylacetamide is sourced from PubChem (CID 69089990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).