(3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid

C25H28FN3O4 — CID 126572839

IUPAC(3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(C2(C3CC3)NNN=C2COc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1
InChIInChI=1S/C25H28FN3O4/c1-32-18-9-10-22(26)21(12-18)25(17-7-8-17)23(27-29-28-25)14-33-19-4-2-3-16(11-19)20(13-24(30)31)15-5-6-15/h2-4,9-12,15,17,20,28-29H,5-8,13-14H2,1H3,(H,30,31)/t20-,25?/m0/s1
InChIKeyJTEWFPNHBRUWBJ-JINQPTGOSA-N
MW453.51 g/mol
LogP3.95
Rot. Bonds10

About (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 126572839) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID126572839
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(C2(C3CC3)NNN=C2COc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1
InChIInChI=1S/C25H28FN3O4/c1-32-18-9-10-22(26)21(12-18)25(17-7-8-17)23(27-29-28-25)14-33-19-4-2-3-16(11-19)20(13-24(30)31)15-5-6-15/h2-4,9-12,15,17,20,28-29H,5-8,13-14H2,1H3,(H,30,31)/t20-,25?/m0/s1
InChIKeyJTEWFPNHBRUWBJ-JINQPTGOSA-N
XLogP3.95
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796
3-[3-[[5-bromo-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 126568926
3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645365
(3S)-3-cyclopropyl-3-[3-[[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126567407
3-cyclopropyl-3-[3-[[6-(3,5-dimethylphenyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645407
3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288793
(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 160553596
3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288817
(3S)-3-[3-[[5-(2-azaspiro[3.3]heptan-2-yl)-1-(2-fluoro-5-methoxyphenyl)triazol-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 126569274
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane
CID 158045196
(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-3-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645375
3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 129288810

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid (CID 126572839) is (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(C2(C3CC3)NNN=C2COc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is JTEWFPNHBRUWBJ-JINQPTGOSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-32-18-9-10-22(26)21(12-18)25(17-7-8-17)23(27-29-28-25)14-33-19-4-2-3-16(11-19)20(13-24(30)31)15-5-6-15/h2-4,9-12,15,17,20,28-29H,5-8,13-14H2,1H3,(H,30,31)/t20-,25?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 453.51 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[5-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 126572839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).