N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide

C14H17F3N2O3 — CID 138053248

IUPACN-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide
SMILESCOC1(C(F)(F)F)CN(C(=O)N[C@@H](C)c2cccc(O)c2)C1
InChIInChI=1S/C14H17F3N2O3/c1-9(10-4-3-5-11(20)6-10)18-12(21)19-7-13(8-19,22-2)14(15,16)17/h3-6,9,20H,7-8H2,1-2H3,(H,18,21)/t9-/m0/s1
InChIKeyQSRSBIBEEQDNEX-VIFPVBQESA-N
MW318.29 g/mol
LogP2.43
Rot. Bonds3

About N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide

N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide (PubChem CID 138053248) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide
PubChem CID138053248
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC NameN-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide
SMILESCOC1(C(F)(F)F)CN(C(=O)N[C@@H](C)c2cccc(O)c2)C1
InChIInChI=1S/C14H17F3N2O3/c1-9(10-4-3-5-11(20)6-10)18-12(21)19-7-13(8-19,22-2)14(15,16)17/h3-6,9,20H,7-8H2,1-2H3,(H,18,21)/t9-/m0/s1
InChIKeyQSRSBIBEEQDNEX-VIFPVBQESA-N
XLogP2.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide (CID 138053248) is N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide is COC1(C(F)(F)F)CN(C(=O)N[C@@H](C)c2cccc(O)c2)C1.
What is the InChIKey of N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide?
The InChIKey is QSRSBIBEEQDNEX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-9(10-4-3-5-11(20)6-10)18-12(21)19-7-13(8-19,22-2)14(15,16)17/h3-6,9,20H,7-8H2,1-2H3,(H,18,21)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide?
N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide has a molecular weight of 318.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-hydroxyphenyl)ethyl]-3-methoxy-3-(trifluoromethyl)azetidine-1-carboxamide is sourced from PubChem (CID 138053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).