N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide

C35H30F8N2O3 — CID 143471568

IUPACN-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(Oc1cc([C@@](CCc2ccccc2)(CNC(=O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F)C(N)=O
InChIInChI=1S/C35H30F8N2O3/c1-32(2,31(44)47)48-29-19-23(11-12-28(29)37)33(14-13-21-7-4-3-5-8-21,25-16-26(35(41,42)43)18-27(36)17-25)20-45-30(46)22-9-6-10-24(15-22)34(38,39)40/h3-12,15-19H,13-14,20H2,1-2H3,(H2,44,47)(H,45,46)/t33-/m1/s1
InChIKeyNQQNWTJOOSZWQO-MGBGTMOVSA-N
MW678.62 g/mol
LogP7.99
Rot. Bonds11

About N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide

N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide (PubChem CID 143471568) has the molecular formula C35H30F8N2O3 and a molecular weight of 678.62 g/mol. Its IUPAC name is N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide
PubChem CID143471568
Molecular FormulaC35H30F8N2O3
Molecular Weight678.62 g/mol
Exact Mass678.21
IUPAC NameN-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(Oc1cc([C@@](CCc2ccccc2)(CNC(=O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F)C(N)=O
InChIInChI=1S/C35H30F8N2O3/c1-32(2,31(44)47)48-29-19-23(11-12-28(29)37)33(14-13-21-7-4-3-5-8-21,25-16-26(35(41,42)43)18-27(36)17-25)20-45-30(46)22-9-6-10-24(15-22)34(38,39)40/h3-12,15-19H,13-14,20H2,1-2H3,(H2,44,47)(H,45,46)/t33-/m1/s1
InChIKeyNQQNWTJOOSZWQO-MGBGTMOVSA-N
XLogP7.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 71128017
N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 59459541
N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 140633363
N-[(2R)-2-hydroxy-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 95368012
[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid
CID 87152367
N-[2-(6-methyl-2-pyridinyl)-3-phenyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzamide
CID 149093732
[3-[(1R,2R)-2-fluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]methyl carbamate
CID 142785700
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 66171794
4-(aminomethyl)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide
CID 119316502
3-amino-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide
CID 119771428
4-(aminomethyl)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide;hydrochloride
CID 119316501
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide (CID 143471568) is N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide is CC(C)(Oc1cc([C@@](CCc2ccccc2)(CNC(=O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F)C(N)=O.
What is the InChIKey of N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NQQNWTJOOSZWQO-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H30F8N2O3/c1-32(2,31(44)47)48-29-19-23(11-12-28(29)37)33(14-13-21-7-4-3-5-8-21,25-16-26(35(41,42)43)18-27(36)17-25)20-45-30(46)22-9-6-10-24(15-22)34(38,39)40/h3-12,15-19H,13-14,20H2,1-2H3,(H2,44,47)(H,45,46)/t33-/m1/s1.
What are the key properties of N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide?
N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide has a molecular weight of 678.62 g/mol, XLogP of 7.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-phenylbutyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143471568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).