3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C34H32F5N3O4 — CID 70235238

IUPAC3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccc1
InChIInChI=1S/C34H32F5N3O4/c1-21(23-8-3-2-4-9-23)41-32(44)24-10-6-11-25(14-24)33(45)42-30(20-46-29-16-27(35)15-28(36)17-29)31(43)19-40-18-22-7-5-12-26(13-22)34(37,38)39/h2-17,21,30-31,40,43H,18-20H2,1H3,(H,41,44)(H,42,45)/t21-,30+,31-/m1/s1
InChIKeyNSIDXMPLXRQGKJ-REDPOVAJSA-N
MW641.64 g/mol
LogP5.80
Rot. Bonds13

About 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 70235238) has the molecular formula C34H32F5N3O4 and a molecular weight of 641.64 g/mol. Its IUPAC name is 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID70235238
Molecular FormulaC34H32F5N3O4
Molecular Weight641.64 g/mol
Exact Mass641.23
IUPAC Name3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccc1
InChIInChI=1S/C34H32F5N3O4/c1-21(23-8-3-2-4-9-23)41-32(44)24-10-6-11-25(14-24)33(45)42-30(20-46-29-16-27(35)15-28(36)17-29)31(43)19-40-18-22-7-5-12-26(13-22)34(37,38)39/h2-17,21,30-31,40,43H,18-20H2,1H3,(H,41,44)(H,42,45)/t21-,30+,31-/m1/s1
InChIKeyNSIDXMPLXRQGKJ-REDPOVAJSA-N
XLogP5.80
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.64
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 70235614
5-(1,1-dioxothiazinan-2-yl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 129054433
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45271469
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
CID 59569758
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
CID 123471860
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
CID 70346863
N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide
CID 68611038
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69423727

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 70235238) is 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccc1.
What is the InChIKey of 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is NSIDXMPLXRQGKJ-REDPOVAJSA-N. The full InChI is InChI=1S/C34H32F5N3O4/c1-21(23-8-3-2-4-9-23)41-32(44)24-10-6-11-25(14-24)33(45)42-30(20-46-29-16-27(35)15-28(36)17-29)31(43)19-40-18-22-7-5-12-26(13-22)34(37,38)39/h2-17,21,30-31,40,43H,18-20H2,1H3,(H,41,44)(H,42,45)/t21-,30+,31-/m1/s1.
What are the key properties of 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 641.64 g/mol, XLogP of 5.80, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 70235238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).