N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

C25H26F4N2O4S2 — CID 4259657

IUPACN-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F4N2O4S2/c1-35-13-4-12-31(37(33,34)23-7-2-5-20(15-23)25(27,28)29)18-24(32)30(17-22-6-3-14-36-22)16-19-8-10-21(26)11-9-19/h2-3,5-11,14-15H,4,12-13,16-18H2,1H3
InChIKeyBKRPZXVVUIPFFD-UHFFFAOYSA-N
MW558.62 g/mol
LogP5.16
Rot. Bonds12

About N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide

N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4259657) has the molecular formula C25H26F4N2O4S2 and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4259657
Molecular FormulaC25H26F4N2O4S2
Molecular Weight558.62 g/mol
Exact Mass558.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F4N2O4S2/c1-35-13-4-12-31(37(33,34)23-7-2-5-20(15-23)25(27,28)29)18-24(32)30(17-22-6-3-14-36-22)16-19-8-10-21(26)11-9-19/h2-3,5-11,14-15H,4,12-13,16-18H2,1H3
InChIKeyBKRPZXVVUIPFFD-UHFFFAOYSA-N
XLogP5.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031865
N-benzyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5018950
2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4259658
2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4535917
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3314450
N-benzyl-2-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649751
2-[acetyl(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42665019
N-benzyl-2-[butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3913407
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 4109622
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzamide
CID 4147265
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3389989
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 4517686

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 4259657) is N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is BKRPZXVVUIPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2O4S2/c1-35-13-4-12-31(37(33,34)23-7-2-5-20(15-23)25(27,28)29)18-24(32)30(17-22-6-3-14-36-22)16-19-8-10-21(26)11-9-19/h2-3,5-11,14-15H,4,12-13,16-18H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 558.62 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4259657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).