2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid

C21H22F3N3O4 — CID 26743426

IUPAC2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)COCC(=O)O)C1
InChIInChI=1S/C21H22F3N3O4/c1-12-20(14-3-6-16(9-14)25-18(28)10-31-11-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16-/m1/s1
InChIKeyZNRIDQHLJOWEQU-GDBMZVCRSA-N
MW437.42 g/mol
LogP3.14
Rot. Bonds7

About 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 26743426) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID26743426
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)COCC(=O)O)C1
InChIInChI=1S/C21H22F3N3O4/c1-12-20(14-3-6-16(9-14)25-18(28)10-31-11-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16-/m1/s1
InChIKeyZNRIDQHLJOWEQU-GDBMZVCRSA-N
XLogP3.14
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid (CID 26743426) is 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)COCC(=O)O)C1.
What is the InChIKey of 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is ZNRIDQHLJOWEQU-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-12-20(14-3-6-16(9-14)25-18(28)10-31-11-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16-/m1/s1.
What are the key properties of 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 437.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 26743426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).