(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

C52H52F6N4O3 — CID 87689535

IUPAC(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
SMILESCNC(=O)[C@@](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)F)c1)(c1ccccc1)[C@](N[C@@H](CCc1ccc(C)cc1)c1ccc(F)c(C)c1)(C(=O)NC)c1ccccc1
InChIInChI=1S/C52H52F6N4O3/c1-34-18-20-36(21-19-34)24-31-46(39-26-29-44(53)35(2)32-39)62-51(48(64)60-4,41-15-9-6-10-16-41)50(47(63)59-3,40-13-7-5-8-14-40)61-45(38-12-11-17-43(33-38)65-49(54)55)30-25-37-22-27-42(28-23-37)52(56,57)58/h5-23,26-29,32-33,45-46,49,61-62H,24-25,30-31H2,1-4H3,(H,59,63)(H,60,64)/t45-,46-,50-,51+/m0/s1
InChIKeyQDIYCIUGOCVYPP-JZOTUDTASA-N
MW895.00 g/mol
LogP10.57
Rot. Bonds19

About (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

(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 (PubChem CID 87689535) has the molecular formula C52H52F6N4O3 and a molecular weight of 895.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87689535
Molecular FormulaC52H52F6N4O3
Molecular Weight895.00 g/mol
Exact Mass894.39
IUPAC Name(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
SMILESCNC(=O)[C@@](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)F)c1)(c1ccccc1)[C@](N[C@@H](CCc1ccc(C)cc1)c1ccc(F)c(C)c1)(C(=O)NC)c1ccccc1
InChIInChI=1S/C52H52F6N4O3/c1-34-18-20-36(21-19-34)24-31-46(39-26-29-44(53)35(2)32-39)62-51(48(64)60-4,41-15-9-6-10-16-41)50(47(63)59-3,40-13-7-5-8-14-40)61-45(38-12-11-17-43(33-38)65-49(54)55)30-25-37-22-27-42(28-23-37)52(56,57)58/h5-23,26-29,32-33,45-46,49,61-62H,24-25,30-31H2,1-4H3,(H,59,63)(H,60,64)/t45-,46-,50-,51+/m0/s1
InChIKeyQDIYCIUGOCVYPP-JZOTUDTASA-N
XLogP10.57
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.00
LogP ≤ 510.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68768464
(2S)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)propyl]amino]-2-(4-methylphenyl)acetamide
CID 68766934
2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68767356
(2R)-2-[[3-(4-chlorophenyl)-1-(4-fluoro-3-methylphenyl)propyl]amino]-2-phenylacetamide
CID 71111986
2-[[(1S)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide
CID 87565720
(2S)-2-[[(1R)-1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-(4-methylphenyl)acetamide
CID 87566106
(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)-2-[[(1R)-1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766674
(1S)-2-N-methyl-1-N-[3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
CID 145469237
(1R)-2-N-methyl-1-N-[(1S)-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-1-phenylprop-2-ene-1,2-diamine
CID 70291437

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1cccc(OC(F)F)c1)(c1ccccc1)[C@](N[C@@H](CCc1ccc(C)cc1)c1ccc(F)c(C)c1)(C(=O)NC)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is QDIYCIUGOCVYPP-JZOTUDTASA-N. The full InChI is InChI=1S/C52H52F6N4O3/c1-34-18-20-36(21-19-34)24-31-46(39-26-29-44(53)35(2)32-39)62-51(48(64)60-4,41-15-9-6-10-16-41)50(47(63)59-3,40-13-7-5-8-14-40)61-45(38-12-11-17-43(33-38)65-49(54)55)30-25-37-22-27-42(28-23-37)52(56,57)58/h5-23,26-29,32-33,45-46,49,61-62H,24-25,30-31H2,1-4H3,(H,59,63)(H,60,64)/t45-,46-,50-,51+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 895.00 g/mol, XLogP of 10.57, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).