(2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid

C23H22F3NO3 — CID 155883642

IUPAC(2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN1C1CCc2c(cccc2OC/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)17-8-6-15(7-9-17)3-2-12-30-21-5-1-4-16-13-18(10-11-19(16)21)27-14-20(27)22(28)29/h1-9,18,20H,10-14H2,(H,28,29)/b3-2+/t18?,20-,27?/m1/s1
InChIKeyNEQZRLATOSJLCC-INBKBAABSA-N
MW417.43 g/mol
LogP4.42
Rot. Bonds6

About (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid

(2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid (PubChem CID 155883642) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid
PubChem CID155883642
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name(2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN1C1CCc2c(cccc2OC/C=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)17-8-6-15(7-9-17)3-2-12-30-21-5-1-4-16-13-18(10-11-19(16)21)27-14-20(27)22(28)29/h1-9,18,20H,10-14H2,(H,28,29)/b3-2+/t18?,20-,27?/m1/s1
InChIKeyNEQZRLATOSJLCC-INBKBAABSA-N
XLogP4.42
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid?
The IUPAC name of (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid (CID 155883642) is (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid is O=C(O)[C@H]1CN1C1CCc2c(cccc2OC/C=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid?
The InChIKey is NEQZRLATOSJLCC-INBKBAABSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-23(25,26)17-8-6-15(7-9-17)3-2-12-30-21-5-1-4-16-13-18(10-11-19(16)21)27-14-20(27)22(28)29/h1-9,18,20H,10-14H2,(H,28,29)/b3-2+/t18?,20-,27?/m1/s1.
What are the key properties of (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid?
(2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid has a molecular weight of 417.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]aziridine-2-carboxylic acid is sourced from PubChem (CID 155883642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).