(3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid

C22H22F3N3O2 — CID 146423413

IUPAC(3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(-c2cnn(C)c2)c(Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H22F3N3O2/c1-3-14(11-21(29)30)15-4-9-19(16-12-26-28(2)13-16)20(10-15)27-18-7-5-17(6-8-18)22(23,24)25/h4-10,12-14,27H,3,11H2,1-2H3,(H,29,30)/t14-/m1/s1
InChIKeyOIJZMNZPQZXNHD-CQSZACIVSA-N
MW417.43 g/mol
LogP5.82
Rot. Bonds7

About (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid

(3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid (PubChem CID 146423413) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid
PubChem CID146423413
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(-c2cnn(C)c2)c(Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H22F3N3O2/c1-3-14(11-21(29)30)15-4-9-19(16-12-26-28(2)13-16)20(10-15)27-18-7-5-17(6-8-18)22(23,24)25/h4-10,12-14,27H,3,11H2,1-2H3,(H,29,30)/t14-/m1/s1
InChIKeyOIJZMNZPQZXNHD-CQSZACIVSA-N
XLogP5.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid (CID 146423413) is (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(-c2cnn(C)c2)c(Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid?
The InChIKey is OIJZMNZPQZXNHD-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-3-14(11-21(29)30)15-4-9-19(16-12-26-28(2)13-16)20(10-15)27-18-7-5-17(6-8-18)22(23,24)25/h4-10,12-14,27H,3,11H2,1-2H3,(H,29,30)/t14-/m1/s1.
What are the key properties of (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid?
(3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid has a molecular weight of 417.43 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid is sourced from PubChem (CID 146423413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).