2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide

C23H21ClF3N3O2 — CID 11634061

IUPAC2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C23H21ClF3N3O2/c24-18-2-1-3-21(10-18)32-15-22(31)28-19-13-29(14-19)11-16-8-9-30(12-16)20-6-4-17(5-7-20)23(25,26)27/h1-10,12,19H,11,13-15H2,(H,28,31)
InChIKeyUKENMFLEALPFDN-UHFFFAOYSA-N
MW463.89 g/mol
LogP4.53
Rot. Bonds7

About 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide

2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide (PubChem CID 11634061) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide
PubChem CID11634061
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide
SMILESO=C(COc1cccc(Cl)c1)NC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C23H21ClF3N3O2/c24-18-2-1-3-21(10-18)32-15-22(31)28-19-13-29(14-19)11-16-8-9-30(12-16)20-6-4-17(5-7-20)23(25,26)27/h1-10,12,19H,11,13-15H2,(H,28,31)
InChIKeyUKENMFLEALPFDN-UHFFFAOYSA-N
XLogP4.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide (CID 11634061) is 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide is O=C(COc1cccc(Cl)c1)NC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide?
The InChIKey is UKENMFLEALPFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c24-18-2-1-3-21(10-18)32-15-22(31)28-19-13-29(14-19)11-16-8-9-30(12-16)20-6-4-17(5-7-20)23(25,26)27/h1-10,12,19H,11,13-15H2,(H,28,31).
What are the key properties of 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide?
2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide has a molecular weight of 463.89 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 11634061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).