N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C19H17F3N2O2 — CID 162687880

IUPACN-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)[C@@H](Nc1cccc(C(F)(F)F)c1)[C@H](O)C2
InChIInChI=1S/C19H17F3N2O2/c1-2-17(26)23-14-7-6-11-8-16(25)18(15(11)10-14)24-13-5-3-4-12(9-13)19(20,21)22/h2-7,9-10,16,18,24-25H,1,8H2,(H,23,26)/t16-,18-/m1/s1
InChIKeyKMYBMZVOBYIPEA-SJLPKXTDSA-N
MW362.35 g/mol
LogP3.90
Rot. Bonds4

About N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 162687880) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID162687880
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC NameN-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)[C@@H](Nc1cccc(C(F)(F)F)c1)[C@H](O)C2
InChIInChI=1S/C19H17F3N2O2/c1-2-17(26)23-14-7-6-11-8-16(25)18(15(11)10-14)24-13-5-3-4-12(9-13)19(20,21)22/h2-7,9-10,16,18,24-25H,1,8H2,(H,23,26)/t16-,18-/m1/s1
InChIKeyKMYBMZVOBYIPEA-SJLPKXTDSA-N
XLogP3.90
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 162687880) is N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)[C@@H](Nc1cccc(C(F)(F)F)c1)[C@H](O)C2.
What is the InChIKey of N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is KMYBMZVOBYIPEA-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-2-17(26)23-14-7-6-11-8-16(25)18(15(11)10-14)24-13-5-3-4-12(9-13)19(20,21)22/h2-7,9-10,16,18,24-25H,1,8H2,(H,23,26)/t16-,18-/m1/s1.
What are the key properties of N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 362.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-hydroxy-3-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 162687880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).