3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide

C25H26FN3O2 — CID 91117988

IUPAC3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
SMILESCC(c1ccc(F)cc1)N(C)C1CN(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H26FN3O2/c1-18(19-8-10-20(26)11-9-19)28(2)22-16-29(17-22)25(30)27-21-12-14-24(15-13-21)31-23-6-4-3-5-7-23/h3-15,18,22H,16-17H2,1-2H3,(H,27,30)
InChIKeySPZPDTXOAYPGBQ-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.53
Rot. Bonds6

About 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide

3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide (PubChem CID 91117988) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
PubChem CID91117988
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
SMILESCC(c1ccc(F)cc1)N(C)C1CN(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H26FN3O2/c1-18(19-8-10-20(26)11-9-19)28(2)22-16-29(17-22)25(30)27-21-12-14-24(15-13-21)31-23-6-4-3-5-7-23/h3-15,18,22H,16-17H2,1-2H3,(H,27,30)
InChIKeySPZPDTXOAYPGBQ-UHFFFAOYSA-N
XLogP5.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[4-(3-fluorophenoxy)phenyl]-3-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 97351371
3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
CID 10949261
3-(1-hydroxyethyl)-N-(3-phenoxyphenyl)pyrrolidine-1-carboxamide
CID 75503696
N-[4-(4-chlorophenoxy)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 72916566
4-(1-hydroxyethyl)-N-(3-phenoxyphenyl)piperidine-1-carboxamide
CID 111424875
3-(diethylamino)-N-phenylazetidine-1-carboxamide
CID 23140628
3-[bis(4-fluorophenyl)methyl]-N-phenylpiperidine-1-carboxamide
CID 166755800
4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
CID 46371875
[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
CID 45137713
N-[6-(4-fluorophenoxy)-3-pyridinyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 55743984
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
N-(3-fluorophenyl)-3-(N-methylanilino)azetidine-1-carboxamide
CID 23140545

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide?
The IUPAC name of 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide (CID 91117988) is 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide is CC(c1ccc(F)cc1)N(C)C1CN(C(=O)Nc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide?
The InChIKey is SPZPDTXOAYPGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-18(19-8-10-20(26)11-9-19)28(2)22-16-29(17-22)25(30)27-21-12-14-24(15-13-21)31-23-6-4-3-5-7-23/h3-15,18,22H,16-17H2,1-2H3,(H,27,30).
What are the key properties of 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide?
3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 91117988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).