5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid

C30H29ClF5NO4 — CID 158149575

IUPAC5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)C[C@@H](COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C30H29ClF5NO4/c1-17(2)12-21(37-20-9-6-18(7-10-20)27(38)4-3-5-28(39)40)16-41-22-14-25(32)29(26(33)15-22)23-11-8-19(13-24(23)31)30(34,35)36/h6-11,13-15,17,21,37H,3-5,12,16H2,1-2H3,(H,39,40)/t21-/m0/s1
InChIKeyFUXYDZLYALALAN-NRFANRHFSA-N
MW598.01 g/mol
LogP8.65
Rot. Bonds13

About 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 158149575) has the molecular formula C30H29ClF5NO4 and a molecular weight of 598.01 g/mol. Its IUPAC name is 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
PubChem CID158149575
Molecular FormulaC30H29ClF5NO4
Molecular Weight598.01 g/mol
Exact Mass597.17
IUPAC Name5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)C[C@@H](COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C30H29ClF5NO4/c1-17(2)12-21(37-20-9-6-18(7-10-20)27(38)4-3-5-28(39)40)16-41-22-14-25(32)29(26(33)15-22)23-11-8-19(13-24(23)31)30(34,35)36/h6-11,13-15,17,21,37H,3-5,12,16H2,1-2H3,(H,39,40)/t21-/m0/s1
InChIKeyFUXYDZLYALALAN-NRFANRHFSA-N
XLogP8.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.01
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224352
3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224443
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224099
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 159442431
5-[4-[[(2S,3S)-1-[3-fluoro-4-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 152853397
4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid
CID 161099199
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224106
5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158375787
5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 149384705
5-[4-[[(2S)-4-methyl-1-[[5-[6-(trifluoromethyl)pyridazin-3-yl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 157277812
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146225527
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid (CID 158149575) is 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid is CC(C)C[C@@H](COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is FUXYDZLYALALAN-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29ClF5NO4/c1-17(2)12-21(37-20-9-6-18(7-10-20)27(38)4-3-5-28(39)40)16-41-22-14-25(32)29(26(33)15-22)23-11-8-19(13-24(23)31)30(34,35)36/h6-11,13-15,17,21,37H,3-5,12,16H2,1-2H3,(H,39,40)/t21-/m0/s1.
What are the key properties of 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 598.01 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 158149575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).