(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid

C26H26F3NO4 — CID 59553641

IUPAC(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(C(CCc2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C26H26F3NO4/c1-33-22-15-11-19(16-23(22)34-2)21(30-24(25(31)32)18-6-4-3-5-7-18)14-10-17-8-12-20(13-9-17)26(27,28)29/h3-9,11-13,15-16,21,24,30H,10,14H2,1-2H3,(H,31,32)/t21?,24-/m1/s1
InChIKeyCFRQYSWZCGPNIZ-MQNHUJCZSA-N
MW473.49 g/mol
LogP5.81
Rot. Bonds10

About (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid

(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid (PubChem CID 59553641) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
PubChem CID59553641
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
SMILESCOc1ccc(C(CCc2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C26H26F3NO4/c1-33-22-15-11-19(16-23(22)34-2)21(30-24(25(31)32)18-6-4-3-5-7-18)14-10-17-8-12-20(13-9-17)26(27,28)29/h3-9,11-13,15-16,21,24,30H,10,14H2,1-2H3,(H,31,32)/t21?,24-/m1/s1
InChIKeyCFRQYSWZCGPNIZ-MQNHUJCZSA-N
XLogP5.81
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70293357
(2R)-2-[[(1R)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553616
(2R)-2-[[(1S)-1-(4-methoxy-3-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553671
(2R)-2-[[(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553628
(2R)-2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 59553823
methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 145469246
2-[[3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 68764746
(2R)-2-[[(1R)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 59553549
(2S)-2-[[(1R)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 25095852
(2S)-2-(4-chlorophenyl)-2-[[(1R)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methylacetamide
CID 68765806
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid (CID 59553641) is (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid is COc1ccc(C(CCc2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)O)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid?
The InChIKey is CFRQYSWZCGPNIZ-MQNHUJCZSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-33-22-15-11-19(16-23(22)34-2)21(30-24(25(31)32)18-6-4-3-5-7-18)14-10-17-8-12-20(13-9-17)26(27,28)29/h3-9,11-13,15-16,21,24,30H,10,14H2,1-2H3,(H,31,32)/t21?,24-/m1/s1.
What are the key properties of (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid?
(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid has a molecular weight of 473.49 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 59553641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).