N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

C21H29FN2O2 — CID 110134051

IUPACN-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccc(N3CCCC3)c(F)c2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H29FN2O2/c1-14(25)23-18-13-21(26-20-7-3-2-6-16(18)20)15-8-9-19(17(22)12-15)24-10-4-5-11-24/h8-9,12,16,18,20-21H,2-7,10-11,13H2,1H3,(H,23,25)/t16-,18+,20+,21+/m0/s1
InChIKeyAFJCRJOAUXTYQP-RCVZYCBYSA-N
MW360.47 g/mol
LogP3.95
Rot. Bonds3

About N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (PubChem CID 110134051) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
PubChem CID110134051
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccc(N3CCCC3)c(F)c2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H29FN2O2/c1-14(25)23-18-13-21(26-20-7-3-2-6-16(18)20)15-8-9-19(17(22)12-15)24-10-4-5-11-24/h8-9,12,16,18,20-21H,2-7,10-11,13H2,1H3,(H,23,25)/t16-,18+,20+,21+/m0/s1
InChIKeyAFJCRJOAUXTYQP-RCVZYCBYSA-N
XLogP3.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (CID 110134051) is N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2ccc(N3CCCC3)c(F)c2)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The InChIKey is AFJCRJOAUXTYQP-RCVZYCBYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-14(25)23-18-13-21(26-20-7-3-2-6-16(18)20)15-8-9-19(17(22)12-15)24-10-4-5-11-24/h8-9,12,16,18,20-21H,2-7,10-11,13H2,1H3,(H,23,25)/t16-,18+,20+,21+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide has a molecular weight of 360.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 110134051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).