2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid

C33H35F2NO3 — CID 122422152

IUPAC2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid
SMILESCOc1cc(F)cc([C@@H](C)NC(C)c2cc(-c3cc(F)cc(CC(C(=O)O)C(C)C)c3)c3ccccc3c2)c1
InChIInChI=1S/C33H35F2NO3/c1-19(2)31(33(37)38)12-22-10-26(15-27(34)11-22)32-17-24(13-23-8-6-7-9-30(23)32)20(3)36-21(4)25-14-28(35)18-29(16-25)39-5/h6-11,13-21,31,36H,12H2,1-5H3,(H,37,38)/t20?,21-,31?/m1/s1
InChIKeyDANQNXQOYGQVDA-YCUTZVODSA-N
MW531.64 g/mol
LogP8.10
Rot. Bonds10

About 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid

2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid (PubChem CID 122422152) has the molecular formula C33H35F2NO3 and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid
PubChem CID122422152
Molecular FormulaC33H35F2NO3
Molecular Weight531.64 g/mol
Exact Mass531.26
IUPAC Name2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid
SMILESCOc1cc(F)cc([C@@H](C)NC(C)c2cc(-c3cc(F)cc(CC(C(=O)O)C(C)C)c3)c3ccccc3c2)c1
InChIInChI=1S/C33H35F2NO3/c1-19(2)31(33(37)38)12-22-10-26(15-27(34)11-22)32-17-24(13-23-8-6-7-9-30(23)32)20(3)36-21(4)25-14-28(35)18-29(16-25)39-5/h6-11,13-21,31,36H,12H2,1-5H3,(H,37,38)/t20?,21-,31?/m1/s1
InChIKeyDANQNXQOYGQVDA-YCUTZVODSA-N
XLogP8.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;molecular hydrogen;propan-2-yl 3-[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]propyl]naphthalen-1-yl]phenyl]propanoate
CID 144798636
(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine
CID 122422057
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid
CID 142375762
3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
CID 22261867
methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride
CID 122422062
2-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-methylbutanoic acid
CID 82893724
(1R)-N-[(1S)-1-phenanthren-2-ylethyl]-1-phenylethanamine
CID 102238252
2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid
CID 122422028
2-chloro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoic acid
CID 122422026
3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
CID 144798669
2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid (CID 122422152) is 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid is COc1cc(F)cc([C@@H](C)NC(C)c2cc(-c3cc(F)cc(CC(C(=O)O)C(C)C)c3)c3ccccc3c2)c1.
What is the InChIKey of 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid?
The InChIKey is DANQNXQOYGQVDA-YCUTZVODSA-N. The full InChI is InChI=1S/C33H35F2NO3/c1-19(2)31(33(37)38)12-22-10-26(15-27(34)11-22)32-17-24(13-23-8-6-7-9-30(23)32)20(3)36-21(4)25-14-28(35)18-29(16-25)39-5/h6-11,13-21,31,36H,12H2,1-5H3,(H,37,38)/t20?,21-,31?/m1/s1.
What are the key properties of 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid?
2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid has a molecular weight of 531.64 g/mol, XLogP of 8.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 122422152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).