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

C19H25ClFNO2 — CID 110122965

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)C[C@H](c2ccc(F)cc2Cl)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C19H25ClFNO2/c1-11-4-7-15-17(8-11)24-18(10-19(15,3)22-12(2)23)14-6-5-13(21)9-16(14)20/h5-6,9,11,15,17-18H,4,7-8,10H2,1-3H3,(H,22,23)/t11-,15-,17-,18-,19-/m1/s1
InChIKeyLNLAJJXLODLLSI-YBLNHRRYSA-N
MW353.87 g/mol
LogP4.64
Rot. Bonds2

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

N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110122965) has the molecular formula C19H25ClFNO2 and a molecular weight of 353.87 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110122965
Molecular FormulaC19H25ClFNO2
Molecular Weight353.87 g/mol
Exact Mass353.16
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)C[C@H](c2ccc(F)cc2Cl)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C19H25ClFNO2/c1-11-4-7-15-17(8-11)24-18(10-19(15,3)22-12(2)23)14-6-5-13(21)9-16(14)20/h5-6,9,11,15,17-18H,4,7-8,10H2,1-3H3,(H,22,23)/t11-,15-,17-,18-,19-/m1/s1
InChIKeyLNLAJJXLODLLSI-YBLNHRRYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide 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)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110122965) is N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is CC(=O)N[C@]1(C)C[C@H](c2ccc(F)cc2Cl)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is LNLAJJXLODLLSI-YBLNHRRYSA-N. The full InChI is InChI=1S/C19H25ClFNO2/c1-11-4-7-15-17(8-11)24-18(10-19(15,3)22-12(2)23)14-6-5-13(21)9-16(14)20/h5-6,9,11,15,17-18H,4,7-8,10H2,1-3H3,(H,22,23)/t11-,15-,17-,18-,19-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 353.87 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110122965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).