3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide

C30H32ClF2N3O3 — CID 176686989

IUPAC3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide
SMILESNOc1ccc(CCC(=O)N(CC2CCC(F)(F)C2)C(C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H32ClF2N3O3/c31-25-11-6-22(7-12-25)19-35-29(38)28(24-4-2-1-3-5-24)36(20-23-16-17-30(32,33)18-23)27(37)15-10-21-8-13-26(39-34)14-9-21/h1-9,11-14,23,28H,10,15-20,34H2,(H,35,38)
InChIKeyZEGBBPBJTVIJQK-UHFFFAOYSA-N
MW556.05 g/mol
LogP5.85
Rot. Bonds11

About 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide

3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide (PubChem CID 176686989) has the molecular formula C30H32ClF2N3O3 and a molecular weight of 556.05 g/mol. Its IUPAC name is 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide
PubChem CID176686989
Molecular FormulaC30H32ClF2N3O3
Molecular Weight556.05 g/mol
Exact Mass555.21
IUPAC Name3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide
SMILESNOc1ccc(CCC(=O)N(CC2CCC(F)(F)C2)C(C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H32ClF2N3O3/c31-25-11-6-22(7-12-25)19-35-29(38)28(24-4-2-1-3-5-24)36(20-23-16-17-30(32,33)18-23)27(37)15-10-21-8-13-26(39-34)14-9-21/h1-9,11-14,23,28H,10,15-20,34H2,(H,35,38)
InChIKeyZEGBBPBJTVIJQK-UHFFFAOYSA-N
XLogP5.85
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.05
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176687158
N-[(4-chlorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(3-propan-2-yloxypropylamino)ethyl]-3-phenylpropanamide
CID 133237730
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 176686326
N-[(4-chlorophenyl)methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 71933759
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
N-(2,2-difluoroethyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176686999
N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 133238601
2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213949
N-[(4-chlorophenyl)methyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133160999
[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 176687317
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
CID 176687244
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
CID 133238067

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide?
The IUPAC name of 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide (CID 176686989) is 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide.
What is the SMILES notation for 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide?
The canonical SMILES for 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide is NOc1ccc(CCC(=O)N(CC2CCC(F)(F)C2)C(C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide?
The InChIKey is ZEGBBPBJTVIJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N3O3/c31-25-11-6-22(7-12-25)19-35-29(38)28(24-4-2-1-3-5-24)36(20-23-16-17-30(32,33)18-23)27(37)15-10-21-8-13-26(39-34)14-9-21/h1-9,11-14,23,28H,10,15-20,34H2,(H,35,38).
What are the key properties of 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide?
3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide has a molecular weight of 556.05 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminooxyphenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-N-[(3,3-difluorocyclopentyl)methyl]propanamide is sourced from PubChem (CID 176686989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).