N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C19H23F3N2O3 — CID 171904041

IUPACN-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCC[C@@H]1Oc2ccc(C)cc2C1NC(=O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C19H23F3N2O3/c1-3-4-14-16(12-9-10(2)5-7-13(12)27-14)24-18(26)11-6-8-15(19(20,21)22)23-17(11)25/h5,7,9,11,14-16H,3-4,6,8H2,1-2H3,(H,23,25)(H,24,26)/t11?,14-,15?,16?/m0/s1
InChIKeyMBDSTGNJZNSQNY-YIVNGKDISA-N
MW384.40 g/mol
LogP3.17
Rot. Bonds4

About N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171904041) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171904041
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC NameN-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCC[C@@H]1Oc2ccc(C)cc2C1NC(=O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C19H23F3N2O3/c1-3-4-14-16(12-9-10(2)5-7-13(12)27-14)24-18(26)11-6-8-15(19(20,21)22)23-17(11)25/h5,7,9,11,14-16H,3-4,6,8H2,1-2H3,(H,23,25)(H,24,26)/t11?,14-,15?,16?/m0/s1
InChIKeyMBDSTGNJZNSQNY-YIVNGKDISA-N
XLogP3.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171904041) is N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is CCC[C@@H]1Oc2ccc(C)cc2C1NC(=O)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is MBDSTGNJZNSQNY-YIVNGKDISA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-3-4-14-16(12-9-10(2)5-7-13(12)27-14)24-18(26)11-6-8-15(19(20,21)22)23-17(11)25/h5,7,9,11,14-16H,3-4,6,8H2,1-2H3,(H,23,25)(H,24,26)/t11?,14-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171904041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).