N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide

C23H35ClFN3O4S — CID 93016440

IUPACN-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)[C@@H](C)Cl)CC1)S(=O)(=O)CCC
InChIInChI=1S/C23H35ClFN3O4S/c1-4-12-27(33(31,32)15-5-2)17-22(29)28(16-19-6-8-20(25)9-7-19)21-10-13-26(14-11-21)23(30)18(3)24/h6-9,18,21H,4-5,10-17H2,1-3H3/t18-/m1/s1
InChIKeyIQIXGXOFDIQMCY-GOSISDBHSA-N
MW504.07 g/mol
LogP3.22
Rot. Bonds11

About N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide

N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide (PubChem CID 93016440) has the molecular formula C23H35ClFN3O4S and a molecular weight of 504.07 g/mol. Its IUPAC name is N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
PubChem CID93016440
Molecular FormulaC23H35ClFN3O4S
Molecular Weight504.07 g/mol
Exact Mass503.20
IUPAC NameN-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)[C@@H](C)Cl)CC1)S(=O)(=O)CCC
InChIInChI=1S/C23H35ClFN3O4S/c1-4-12-27(33(31,32)15-5-2)17-22(29)28(16-19-6-8-20(25)9-7-19)21-10-13-26(14-11-21)23(30)18(3)24/h6-9,18,21H,4-5,10-17H2,1-3H3/t18-/m1/s1
InChIKeyIQIXGXOFDIQMCY-GOSISDBHSA-N
XLogP3.22
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.07
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687
N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108778
N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
CID 46108893
N-[(4-fluorophenyl)methyl]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108758
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 93016444
N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108254
N-[(4-chlorophenyl)methyl]-N-[1-(3-chloropropanoyl)piperidin-4-yl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108268
N-benzyl-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108294
N-benzyl-N-[1-(cyclobutanecarbonyl)piperidin-4-yl]-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108298
N-benzyl-2-[2-methylpropyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46108496
4-[[2-[ethylsulfonyl(2-methylpropyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 46108588
N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 42880648

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide?
The IUPAC name of N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide (CID 93016440) is N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide?
The canonical SMILES for N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)[C@@H](C)Cl)CC1)S(=O)(=O)CCC.
What is the InChIKey of N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide?
The InChIKey is IQIXGXOFDIQMCY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H35ClFN3O4S/c1-4-12-27(33(31,32)15-5-2)17-22(29)28(16-19-6-8-20(25)9-7-19)21-10-13-26(14-11-21)23(30)18(3)24/h6-9,18,21H,4-5,10-17H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide?
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide has a molecular weight of 504.07 g/mol, XLogP of 3.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide is sourced from PubChem (CID 93016440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).