5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid

C30H31ClF3NO5 — CID 159442431

IUPAC5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCOc1cc(OC[C@@H](Nc2ccc(C(=O)CCCC(=O)O)cc2)C(C)C)ccc1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H31ClF3NO5/c1-18(2)26(35-21-10-7-19(8-11-21)27(36)5-4-6-29(37)38)17-40-22-12-14-24(28(16-22)39-3)23-13-9-20(15-25(23)31)30(32,33)34/h7-16,18,26,35H,4-6,17H2,1-3H3,(H,37,38)/t26-/m1/s1
InChIKeyLSILABCSPYNCJU-AREMUKBSSA-N
MW578.03 g/mol
LogP7.99
Rot. Bonds13

About 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 159442431) has the molecular formula C30H31ClF3NO5 and a molecular weight of 578.03 g/mol. Its IUPAC name is 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
PubChem CID159442431
Molecular FormulaC30H31ClF3NO5
Molecular Weight578.03 g/mol
Exact Mass577.18
IUPAC Name5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCOc1cc(OC[C@@H](Nc2ccc(C(=O)CCCC(=O)O)cc2)C(C)C)ccc1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H31ClF3NO5/c1-18(2)26(35-21-10-7-19(8-11-21)27(36)5-4-6-29(37)38)17-40-22-12-14-24(28(16-22)39-3)23-13-9-20(15-25(23)31)30(32,33)34/h7-16,18,26,35H,4-6,17H2,1-3H3,(H,37,38)/t26-/m1/s1
InChIKeyLSILABCSPYNCJU-AREMUKBSSA-N
XLogP7.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.03
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158149575
3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224443
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
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-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224106
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
5-[4-[[(2S)-1-(4-furo[3,2-b]pyridin-2-ylphenoxy)-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158509206
3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224063
N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline
CID 66969217
3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 146224471

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid (CID 159442431) is 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid is COc1cc(OC[C@@H](Nc2ccc(C(=O)CCCC(=O)O)cc2)C(C)C)ccc1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is LSILABCSPYNCJU-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31ClF3NO5/c1-18(2)26(35-21-10-7-19(8-11-21)27(36)5-4-6-29(37)38)17-40-22-12-14-24(28(16-22)39-3)23-13-9-20(15-25(23)31)30(32,33)34/h7-16,18,26,35H,4-6,17H2,1-3H3,(H,37,38)/t26-/m1/s1.
What are the key properties of 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 578.03 g/mol, XLogP of 7.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 159442431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).