(2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide

C25H34ClF3N2O5 — CID 155717246

IUPAC(2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
SMILESC[C@H]1CCc2cc(Cl)ccc2O1.C[C@H]1C[C@@H](NC(=O)COC2CC(OC(F)(F)F)C2)CC[C@H]1NC=O
InChIInChI=1S/C15H23F3N2O4.C10H11ClO/c1-9-4-10(2-3-13(9)19-8-21)20-14(22)7-23-11-5-12(6-11)24-15(16,17)18;1-7-2-3-8-6-9(11)4-5-10(8)12-7/h8-13H,2-7H2,1H3,(H,19,21)(H,20,22);4-7H,2-3H2,1H3/t9-,10-,11?,12?,13+;7-/m00/s1
InChIKeyRRCAOHHXYAVIOS-BGQDJOKASA-N
MW535.00 g/mol
LogP4.54
Rot. Bonds7

About (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide

(2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide (PubChem CID 155717246) has the molecular formula C25H34ClF3N2O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide.

Molecular Properties

Compound Name(2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
PubChem CID155717246
Molecular FormulaC25H34ClF3N2O5
Molecular Weight535.00 g/mol
Exact Mass534.21
IUPAC Name(2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
SMILESC[C@H]1CCc2cc(Cl)ccc2O1.C[C@H]1C[C@@H](NC(=O)COC2CC(OC(F)(F)F)C2)CC[C@H]1NC=O
InChIInChI=1S/C15H23F3N2O4.C10H11ClO/c1-9-4-10(2-3-13(9)19-8-21)20-14(22)7-23-11-5-12(6-11)24-15(16,17)18;1-7-2-3-8-6-9(11)4-5-10(8)12-7/h8-13H,2-7H2,1H3,(H,19,21)(H,20,22);4-7H,2-3H2,1H3/t9-,10-,11?,12?,13+;7-/m00/s1
InChIKeyRRCAOHHXYAVIOS-BGQDJOKASA-N
XLogP4.54
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The IUPAC name of (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide (CID 155717246) is (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide.
What is the SMILES notation for (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The canonical SMILES for (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide is C[C@H]1CCc2cc(Cl)ccc2O1.C[C@H]1C[C@@H](NC(=O)COC2CC(OC(F)(F)F)C2)CC[C@H]1NC=O.
What is the InChIKey of (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The InChIKey is RRCAOHHXYAVIOS-BGQDJOKASA-N. The full InChI is InChI=1S/C15H23F3N2O4.C10H11ClO/c1-9-4-10(2-3-13(9)19-8-21)20-14(22)7-23-11-5-12(6-11)24-15(16,17)18;1-7-2-3-8-6-9(11)4-5-10(8)12-7/h8-13H,2-7H2,1H3,(H,19,21)(H,20,22);4-7H,2-3H2,1H3/t9-,10-,11?,12?,13+;7-/m00/s1.
What are the key properties of (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?
(2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide has a molecular weight of 535.00 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide is sourced from PubChem (CID 155717246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).