2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide

C19H21F3N4O2S — CID 136706613

IUPAC2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H21F3N4O2S/c1-12(29-18-24-15(19(20,21)22)11-16(27)25-18)17(28)23-13-5-7-14(8-6-13)26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyOBZMKXCMZOSEFH-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.90
Rot. Bonds5

About 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide

2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 136706613) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID136706613
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H21F3N4O2S/c1-12(29-18-24-15(19(20,21)22)11-16(27)25-18)17(28)23-13-5-7-14(8-6-13)26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyOBZMKXCMZOSEFH-UHFFFAOYSA-N
XLogP3.90
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide 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-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797556
N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136706622
(2R)-N-(4-morpholin-4-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135794476
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7837063
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178

Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide (CID 136706613) is 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide is CC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is OBZMKXCMZOSEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c1-12(29-18-24-15(19(20,21)22)11-16(27)25-18)17(28)23-13-5-7-14(8-6-13)26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide?
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 426.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 136706613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).