N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide

C21H24FNO2 — CID 125137566

IUPACN-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)[C@H]2CCO[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H24FNO2/c1-14-10-15(2)12-17(11-14)21(24)23(3)19-8-9-25-20(13-19)16-4-6-18(22)7-5-16/h4-7,10-12,19-20H,8-9,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyTXNMPJKWMVFOQI-PMACEKPBSA-N
MW341.43 g/mol
LogP4.43
Rot. Bonds3

About N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide

N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide (PubChem CID 125137566) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide
PubChem CID125137566
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC NameN-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)[C@H]2CCO[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H24FNO2/c1-14-10-15(2)12-17(11-14)21(24)23(3)19-8-9-25-20(13-19)16-4-6-18(22)7-5-16/h4-7,10-12,19-20H,8-9,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyTXNMPJKWMVFOQI-PMACEKPBSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide (CID 125137566) is N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)[C@H]2CCO[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide?
The InChIKey is TXNMPJKWMVFOQI-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-14-10-15(2)12-17(11-14)21(24)23(3)19-8-9-25-20(13-19)16-4-6-18(22)7-5-16/h4-7,10-12,19-20H,8-9,13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide?
N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide has a molecular weight of 341.43 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 125137566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).