(3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide

C20H24FNO3 — CID 895409

IUPAC(3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide
SMILESCC1(C)C[C@@H](NC(=O)C[C@@H](c2ccc(F)cc2)c2ccco2)CCO1
InChIInChI=1S/C20H24FNO3/c1-20(2)13-16(9-11-25-20)22-19(23)12-17(18-4-3-10-24-18)14-5-7-15(21)8-6-14/h3-8,10,16-17H,9,11-13H2,1-2H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyASBIGRMSMVGJFG-IRXDYDNUSA-N
MW345.41 g/mol
LogP4.01
Rot. Bonds5

About (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide

(3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide (PubChem CID 895409) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide
PubChem CID895409
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name(3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide
SMILESCC1(C)C[C@@H](NC(=O)C[C@@H](c2ccc(F)cc2)c2ccco2)CCO1
InChIInChI=1S/C20H24FNO3/c1-20(2)13-16(9-11-25-20)22-19(23)12-17(18-4-3-10-24-18)14-5-7-15(21)8-6-14/h3-8,10,16-17H,9,11-13H2,1-2H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyASBIGRMSMVGJFG-IRXDYDNUSA-N
XLogP4.01
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide?
The IUPAC name of (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide (CID 895409) is (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide.
What is the SMILES notation for (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide?
The canonical SMILES for (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide is CC1(C)C[C@@H](NC(=O)C[C@@H](c2ccc(F)cc2)c2ccco2)CCO1.
What is the InChIKey of (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide?
The InChIKey is ASBIGRMSMVGJFG-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-20(2)13-16(9-11-25-20)22-19(23)12-17(18-4-3-10-24-18)14-5-7-15(21)8-6-14/h3-8,10,16-17H,9,11-13H2,1-2H3,(H,22,23)/t16-,17-/m0/s1.
What are the key properties of (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide?
(3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide has a molecular weight of 345.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide is sourced from PubChem (CID 895409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).