N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide

C25H41FN4O4S — CID 46108893

IUPACN-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
SMILESCCCCNC(=O)N1CCC(N(Cc2ccc(F)cc2)C(=O)CN(CCC)S(=O)(=O)CCC)CC1
InChIInChI=1S/C25H41FN4O4S/c1-4-7-14-27-25(32)28-16-12-23(13-17-28)30(19-21-8-10-22(26)11-9-21)24(31)20-29(15-5-2)35(33,34)18-6-3/h8-11,23H,4-7,12-20H2,1-3H3,(H,27,32)
InChIKeyQAUHOHYZQVDNKW-UHFFFAOYSA-N
MW512.69 g/mol
LogP3.58
Rot. Bonds13

About N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide

N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide (PubChem CID 46108893) has the molecular formula C25H41FN4O4S and a molecular weight of 512.69 g/mol. Its IUPAC name is N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
PubChem CID46108893
Molecular FormulaC25H41FN4O4S
Molecular Weight512.69 g/mol
Exact Mass512.28
IUPAC NameN-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
SMILESCCCCNC(=O)N1CCC(N(Cc2ccc(F)cc2)C(=O)CN(CCC)S(=O)(=O)CCC)CC1
InChIInChI=1S/C25H41FN4O4S/c1-4-7-14-27-25(32)28-16-12-23(13-17-28)30(19-21-8-10-22(26)11-9-21)24(31)20-29(15-5-2)35(33,34)18-6-3/h8-11,23H,4-7,12-20H2,1-3H3,(H,27,32)
InChIKeyQAUHOHYZQVDNKW-UHFFFAOYSA-N
XLogP3.58
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 93016440
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-[(4-fluorophenyl)methyl]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108758
N-[(4-chlorophenyl)methyl]-N-[1-(3-chloropropanoyl)piperidin-4-yl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108268
N'-cyclopropyl-N'-[(4-fluorophenyl)methyl]-N,N-dipropylpentanediamide
CID 56538526
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-4-hydroxypiperidine-1-carboxamide
CID 122145910
N-benzyl-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108294
N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide
CID 46108795
N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
CID 46108906
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-benzylamino]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 46108884
N-benzyl-N-[1-(cyclobutanecarbonyl)piperidin-4-yl]-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108298

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide (CID 46108893) is N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide is CCCCNC(=O)N1CCC(N(Cc2ccc(F)cc2)C(=O)CN(CCC)S(=O)(=O)CCC)CC1.
What is the InChIKey of N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide?
The InChIKey is QAUHOHYZQVDNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41FN4O4S/c1-4-7-14-27-25(32)28-16-12-23(13-17-28)30(19-21-8-10-22(26)11-9-21)24(31)20-29(15-5-2)35(33,34)18-6-3/h8-11,23H,4-7,12-20H2,1-3H3,(H,27,32).
What are the key properties of N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide?
N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide has a molecular weight of 512.69 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(4-fluorophenyl)methyl-[2-[propyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 46108893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).