2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid

C28H30FN3O2 — CID 176991546

IUPAC2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid
SMILESCC[C@@H](Nc1c(C)cc(F)cc1C#N)[C@H](NCCc1cccc(CC(=O)O)c1)c1ccccc1
InChIInChI=1S/C28H30FN3O2/c1-3-25(32-27-19(2)14-24(29)17-23(27)18-30)28(22-10-5-4-6-11-22)31-13-12-20-8-7-9-21(15-20)16-26(33)34/h4-11,14-15,17,25,28,31-32H,3,12-13,16H2,1-2H3,(H,33,34)/t25-,28-/m1/s1
InChIKeyKZANHXUFQXUWQJ-LEAFIULHSA-N
MW459.57 g/mol
LogP5.40
Rot. Bonds11

About 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid

2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid (PubChem CID 176991546) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid
PubChem CID176991546
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid
SMILESCC[C@@H](Nc1c(C)cc(F)cc1C#N)[C@H](NCCc1cccc(CC(=O)O)c1)c1ccccc1
InChIInChI=1S/C28H30FN3O2/c1-3-25(32-27-19(2)14-24(29)17-23(27)18-30)28(22-10-5-4-6-11-22)31-13-12-20-8-7-9-21(15-20)16-26(33)34/h4-11,14-15,17,25,28,31-32H,3,12-13,16H2,1-2H3,(H,33,34)/t25-,28-/m1/s1
InChIKeyKZANHXUFQXUWQJ-LEAFIULHSA-N
XLogP5.40
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[2-[[(R)-[(2R)-8-cyano-6-fluoro-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 176990890
2-(3-fluorophenyl)-2-(2-phenylethylamino)acetic acid
CID 84746879
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380
2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
CID 177174653
ethyl 2-[2-(3-fluorophenyl)ethylamino]propanoate
CID 55134787
(2R)-2-(3-fluorophenyl)-2-(2-phenylethylamino)ethanol
CID 124885583
ethyl (2R,3R)-3-(3-fluoroanilino)-2-hydroxy-3-phenylpropanoate
CID 102001487
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
N-(1-cyanopropyl)-2-(3-fluorophenyl)acetamide
CID 61119665
N-[2-(3-methylphenyl)ethyl]-1-phenylbutan-1-amine
CID 63477461
N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-2-hydroxy-2-phenylacetamide
CID 111432590

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid (CID 176991546) is 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid is CC[C@@H](Nc1c(C)cc(F)cc1C#N)[C@H](NCCc1cccc(CC(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid?
The InChIKey is KZANHXUFQXUWQJ-LEAFIULHSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-3-25(32-27-19(2)14-24(29)17-23(27)18-30)28(22-10-5-4-6-11-22)31-13-12-20-8-7-9-21(15-20)16-26(33)34/h4-11,14-15,17,25,28,31-32H,3,12-13,16H2,1-2H3,(H,33,34)/t25-,28-/m1/s1.
What are the key properties of 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid?
2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid has a molecular weight of 459.57 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(1R,2R)-2-(2-cyano-4-fluoro-6-methylanilino)-1-phenylbutyl]amino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 176991546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).