N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide

C21H28F3NO3 — CID 110122994

IUPACN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@H](c2cc(F)c(F)cc2F)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H28F3NO3/c1-12-4-5-14-18(8-12)28-19(13-9-16(23)17(24)10-15(13)22)11-21(14,2)25-20(26)6-7-27-3/h9-10,12,14,18-19H,4-8,11H2,1-3H3,(H,25,26)/t12-,14-,18-,19-,21-/m1/s1
InChIKeyBIBPGWMKBICRAV-QRWGEDBWSA-N
MW399.45 g/mol
LogP4.28
Rot. Bonds5

About N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide

N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (PubChem CID 110122994) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
PubChem CID110122994
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@H](c2cc(F)c(F)cc2F)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H28F3NO3/c1-12-4-5-14-18(8-12)28-19(13-9-16(23)17(24)10-15(13)22)11-21(14,2)25-20(26)6-7-27-3/h9-10,12,14,18-19H,4-8,11H2,1-3H3,(H,25,26)/t12-,14-,18-,19-,21-/m1/s1
InChIKeyBIBPGWMKBICRAV-QRWGEDBWSA-N
XLogP4.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide 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 N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (CID 110122994) is N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@]1(C)C[C@H](c2cc(F)c(F)cc2F)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The InChIKey is BIBPGWMKBICRAV-QRWGEDBWSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-12-4-5-14-18(8-12)28-19(13-9-16(23)17(24)10-15(13)22)11-21(14,2)25-20(26)6-7-27-3/h9-10,12,14,18-19H,4-8,11H2,1-3H3,(H,25,26)/t12-,14-,18-,19-,21-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide has a molecular weight of 399.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110122994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).