N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide

C20H21F3N2OS — CID 67991854

IUPACN-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide
SMILESO=C(NCCCc1ccccc1)C1(Sc2ccc(C(F)(F)F)cn2)CCC1
InChIInChI=1S/C20H21F3N2OS/c21-20(22,23)16-9-10-17(25-14-16)27-19(11-5-12-19)18(26)24-13-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,24,26)
InChIKeyHMJUHMMTSRGYCZ-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.86
Rot. Bonds7

About N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide

N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide (PubChem CID 67991854) has the molecular formula C20H21F3N2OS and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide
PubChem CID67991854
Molecular FormulaC20H21F3N2OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC NameN-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide
SMILESO=C(NCCCc1ccccc1)C1(Sc2ccc(C(F)(F)F)cn2)CCC1
InChIInChI=1S/C20H21F3N2OS/c21-20(22,23)16-9-10-17(25-14-16)27-19(11-5-12-19)18(26)24-13-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,24,26)
InChIKeyHMJUHMMTSRGYCZ-UHFFFAOYSA-N
XLogP4.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-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-(2-phenylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 17440632
N-(3-phenylpropyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 67991885
N-(3-phenylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 60631694
2-methyl-N-(3-phenylpropyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
CID 57388955
N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
CID 62576697
1-amino-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]cyclopropane-1-carboxamide
CID 119853879
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122
3-phenylpropylurea;2,2,2-trifluoroacetic acid
CID 162337981
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
N-[[3-(phenoxymethyl)phenyl]methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55903101
3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287622
1-N-(3-phenylpropyl)-1-N'-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976958

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide (CID 67991854) is N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide is O=C(NCCCc1ccccc1)C1(Sc2ccc(C(F)(F)F)cn2)CCC1.
What is the InChIKey of N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide?
The InChIKey is HMJUHMMTSRGYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS/c21-20(22,23)16-9-10-17(25-14-16)27-19(11-5-12-19)18(26)24-13-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,24,26).
What are the key properties of N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide?
N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 67991854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).