2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide

C28H31F4N3O2 — CID 69423727

IUPAC2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1ccc(F)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H31F4N3O2/c1-18(2)34-22-11-12-24(29)23(15-22)27(37)35-25(14-19-7-4-3-5-8-19)26(36)17-33-16-20-9-6-10-21(13-20)28(30,31)32/h3-13,15,18,25-26,33-34,36H,14,16-17H2,1-2H3,(H,35,37)/t25-,26+/m0/s1
InChIKeyFXNZSGXQHUOBHJ-IZZNHLLZSA-N
MW517.57 g/mol
LogP5.16
Rot. Bonds11

About 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide

2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 69423727) has the molecular formula C28H31F4N3O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
PubChem CID69423727
Molecular FormulaC28H31F4N3O2
Molecular Weight517.57 g/mol
Exact Mass517.24
IUPAC Name2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1ccc(F)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H31F4N3O2/c1-18(2)34-22-11-12-24(29)23(15-22)27(37)35-25(14-19-7-4-3-5-8-19)26(36)17-33-16-20-9-6-10-21(13-20)28(30,31)32/h3-13,15,18,25-26,33-34,36H,14,16-17H2,1-2H3,(H,35,37)/t25-,26+/m0/s1
InChIKeyFXNZSGXQHUOBHJ-IZZNHLLZSA-N
XLogP5.16
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69448579
2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 10258787
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid
CID 10078229
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
CID 123471860
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10008157
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 57484589
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
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69357230
(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123280578
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
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
CID 85143246

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
The IUPAC name of 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (CID 69423727) is 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
The canonical SMILES for 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is CC(C)Nc1ccc(F)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
The InChIKey is FXNZSGXQHUOBHJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H31F4N3O2/c1-18(2)34-22-11-12-24(29)23(15-22)27(37)35-25(14-19-7-4-3-5-8-19)26(36)17-33-16-20-9-6-10-21(13-20)28(30,31)32/h3-13,15,18,25-26,33-34,36H,14,16-17H2,1-2H3,(H,35,37)/t25-,26+/m0/s1.
What are the key properties of 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 517.57 g/mol, XLogP of 5.16, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 69423727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).