N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C22H27F3N4O3S — CID 170952657

IUPACN-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(=O)(c1cccc(C)c1)N1CCC(Nc2ncc(C(F)(F)F)c(OC3CCOC3)n2)CC1
InChIInChI=1S/C22H27F3N4O3S/c1-15-4-3-5-18(12-15)33(2,30)29-9-6-16(7-10-29)27-21-26-13-19(22(23,24)25)20(28-21)32-17-8-11-31-14-17/h3-5,12-13,16-17H,2,6-11,14H2,1H3,(H,26,27,28)
InChIKeyWNUGYIYSQFXVEQ-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.54
Rot. Bonds6

About N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170952657) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170952657
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC NameN-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(=O)(c1cccc(C)c1)N1CCC(Nc2ncc(C(F)(F)F)c(OC3CCOC3)n2)CC1
InChIInChI=1S/C22H27F3N4O3S/c1-15-4-3-5-18(12-15)33(2,30)29-9-6-16(7-10-29)27-21-26-13-19(22(23,24)25)20(28-21)32-17-8-11-31-14-17/h3-5,12-13,16-17H,2,6-11,14H2,1H3,(H,26,27,28)
InChIKeyWNUGYIYSQFXVEQ-UHFFFAOYSA-N
XLogP3.54
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine 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-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 176586806
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444998
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164855022
4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 170429987
N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444852
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090100
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 167090231
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 170444300
4-[(3R)-oxan-3-yl]oxy-N-[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168894142
N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171469069

Frequently Asked Questions

What is the IUPAC name of N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170952657) is N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is C=S(=O)(c1cccc(C)c1)N1CCC(Nc2ncc(C(F)(F)F)c(OC3CCOC3)n2)CC1.
What is the InChIKey of N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WNUGYIYSQFXVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-15-4-3-5-18(12-15)33(2,30)29-9-6-16(7-10-29)27-21-26-13-19(22(23,24)25)20(28-21)32-17-8-11-31-14-17/h3-5,12-13,16-17H,2,6-11,14H2,1H3,(H,26,27,28).
What are the key properties of N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 484.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170952657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).