2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol

C18H27F3N4O4S — CID 167090100

IUPAC2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(OC3CCCCCC3O)n2)CC1
InChIInChI=1S/C18H27F3N4O4S/c1-30(27,28)25-9-7-12(8-10-25)23-17-22-11-13(18(19,20)21)16(24-17)29-15-6-4-2-3-5-14(15)26/h11-12,14-15,26H,2-10H2,1H3,(H,22,23,24)
InChIKeyITKOZHPPZHBFOM-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.40
Rot. Bonds5

About 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol

2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol (PubChem CID 167090100) has the molecular formula C18H27F3N4O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol.

Molecular Properties

Compound Name2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol
PubChem CID167090100
Molecular FormulaC18H27F3N4O4S
Molecular Weight452.50 g/mol
Exact Mass452.17
IUPAC Name2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(OC3CCCCCC3O)n2)CC1
InChIInChI=1S/C18H27F3N4O4S/c1-30(27,28)25-9-7-12(8-10-25)23-17-22-11-13(18(19,20)21)16(24-17)29-15-6-4-2-3-5-14(15)26/h11-12,14-15,26H,2-10H2,1H3,(H,22,23,24)
InChIKeyITKOZHPPZHBFOM-UHFFFAOYSA-N
XLogP2.40
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 167090231
2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167089967
cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090086
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
4-(2-cyclopentyloxy-1,3-thiazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 169183670
4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090127
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090143
4-[[4-(2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090243
4-[[4-[(1R,2S)-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090060
4-[[4-(2-hydroxycyclopentyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167089954
5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 169183655

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol?
The IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol (CID 167090100) is 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol.
What is the SMILES notation for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol?
The canonical SMILES for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol is CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(OC3CCCCCC3O)n2)CC1.
What is the InChIKey of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol?
The InChIKey is ITKOZHPPZHBFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O4S/c1-30(27,28)25-9-7-12(8-10-25)23-17-22-11-13(18(19,20)21)16(24-17)29-15-6-4-2-3-5-14(15)26/h11-12,14-15,26H,2-10H2,1H3,(H,22,23,24).
What are the key properties of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol?
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol has a molecular weight of 452.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol is sourced from PubChem (CID 167090100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).