(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid

C21H21F3N2O3 — CID 146422307

IUPAC(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc([C@@H](OC)C(F)(F)F)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H21F3N2O3/c1-3-14(11-19(27)28)15-6-9-17(20(29-2)21(22,23)24)18(10-15)26-16-7-4-13(12-25)5-8-16/h4-10,14,20,26H,3,11H2,1-2H3,(H,27,28)/t14-,20-/m1/s1
InChIKeyQWRPRWKZRQPMOF-JLTOFOAXSA-N
MW406.40 g/mol
LogP5.52
Rot. Bonds8

About (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid

(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid (PubChem CID 146422307) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
PubChem CID146422307
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc([C@@H](OC)C(F)(F)F)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H21F3N2O3/c1-3-14(11-19(27)28)15-6-9-17(20(29-2)21(22,23)24)18(10-15)26-16-7-4-13(12-25)5-8-16/h4-10,14,20,26H,3,11H2,1-2H3,(H,27,28)/t14-,20-/m1/s1
InChIKeyQWRPRWKZRQPMOF-JLTOFOAXSA-N
XLogP5.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422184
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422270
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422262
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
CID 146422233
3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422383
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146422177
(3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
CID 146423489

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid (CID 146422307) is (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc([C@@H](OC)C(F)(F)F)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid?
The InChIKey is QWRPRWKZRQPMOF-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-3-14(11-19(27)28)15-6-9-17(20(29-2)21(22,23)24)18(10-15)26-16-7-4-13(12-25)5-8-16/h4-10,14,20,26H,3,11H2,1-2H3,(H,27,28)/t14-,20-/m1/s1.
What are the key properties of (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid?
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid has a molecular weight of 406.40 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid is sourced from PubChem (CID 146422307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).