(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

C26H25F3N2O3 — CID 90781931

IUPAC(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C26H25F3N2O3/c1-30-25(32)24(18-5-3-2-4-6-18)31-21(19-10-14-22-23(15-19)34-16-33-22)13-9-17-7-11-20(12-8-17)26(27,28)29/h2-8,10-12,14-15,21,24,31H,9,13,16H2,1H3,(H,30,32)/t21-,24+/m1/s1
InChIKeyKLHJGCRBZWHKGR-QPPBQGQZSA-N
MW470.49 g/mol
LogP5.18
Rot. Bonds8

About (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 90781931) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID90781931
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C26H25F3N2O3/c1-30-25(32)24(18-5-3-2-4-6-18)31-21(19-10-14-22-23(15-19)34-16-33-22)13-9-17-7-11-20(12-8-17)26(27,28)29/h2-8,10-12,14-15,21,24,31H,9,13,16H2,1H3,(H,30,32)/t21-,24+/m1/s1
InChIKeyKLHJGCRBZWHKGR-QPPBQGQZSA-N
XLogP5.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 90804133
(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-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68768136
(2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68765409
(2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide
CID 59553719
(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
(2S)-2-[[(1R)-1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68769278
2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68767356
2-[[1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68763476
(2S)-2-[[(1S)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68769293
(2R)-2-[[(1R)-1-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 90781931) is (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is KLHJGCRBZWHKGR-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-30-25(32)24(18-5-3-2-4-6-18)31-21(19-10-14-22-23(15-19)34-16-33-22)13-9-17-7-11-20(12-8-17)26(27,28)29/h2-8,10-12,14-15,21,24,31H,9,13,16H2,1H3,(H,30,32)/t21-,24+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 470.49 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 90781931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).