N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide

C18H18ClFN2O2 — CID 124849727

IUPACN-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide
SMILESO=C(N[C@@H](c1ccc(F)cc1)c1ccccc1Cl)N1CC(CO)C1
InChIInChI=1S/C18H18ClFN2O2/c19-16-4-2-1-3-15(16)17(13-5-7-14(20)8-6-13)21-18(24)22-9-12(10-22)11-23/h1-8,12,17,23H,9-11H2,(H,21,24)/t17-/m0/s1
InChIKeyPGYQCUVMJZAWIJ-KRWDZBQOSA-N
MW348.81 g/mol
LogP3.20
Rot. Bonds4

About N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide

N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide (PubChem CID 124849727) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide
PubChem CID124849727
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC NameN-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide
SMILESO=C(N[C@@H](c1ccc(F)cc1)c1ccccc1Cl)N1CC(CO)C1
InChIInChI=1S/C18H18ClFN2O2/c19-16-4-2-1-3-15(16)17(13-5-7-14(20)8-6-13)21-18(24)22-9-12(10-22)11-23/h1-8,12,17,23H,9-11H2,(H,21,24)/t17-/m0/s1
InChIKeyPGYQCUVMJZAWIJ-KRWDZBQOSA-N
XLogP3.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide?
The IUPAC name of N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide (CID 124849727) is N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide?
The canonical SMILES for N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide is O=C(N[C@@H](c1ccc(F)cc1)c1ccccc1Cl)N1CC(CO)C1.
What is the InChIKey of N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide?
The InChIKey is PGYQCUVMJZAWIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-16-4-2-1-3-15(16)17(13-5-7-14(20)8-6-13)21-18(24)22-9-12(10-22)11-23/h1-8,12,17,23H,9-11H2,(H,21,24)/t17-/m0/s1.
What are the key properties of N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide?
N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide has a molecular weight of 348.81 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-chlorophenyl)-(4-fluorophenyl)methyl]-3-(hydroxymethyl)azetidine-1-carboxamide is sourced from PubChem (CID 124849727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).