4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide

C17H26F3N5O4S — CID 167090231

IUPAC4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
SMILESNS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@@H]3CCCCC[C@@H]3O)n2)CC1
InChIInChI=1S/C17H26F3N5O4S/c18-17(19,20)12-10-22-16(23-11-6-8-25(9-7-11)30(21,27)28)24-15(12)29-14-5-3-1-2-4-13(14)26/h10-11,13-14,26H,1-9H2,(H2,21,27,28)(H,22,23,24)/t13-,14+/m0/s1
InChIKeyLJAFGINNHCYOKR-UONOGXRCSA-N
MW453.49 g/mol
LogP1.65
Rot. Bonds5

About 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide

4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide (PubChem CID 167090231) has the molecular formula C17H26F3N5O4S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
PubChem CID167090231
Molecular FormulaC17H26F3N5O4S
Molecular Weight453.49 g/mol
Exact Mass453.17
IUPAC Name4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
SMILESNS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@@H]3CCCCC[C@@H]3O)n2)CC1
InChIInChI=1S/C17H26F3N5O4S/c18-17(19,20)12-10-22-16(23-11-6-8-25(9-7-11)30(21,27)28)24-15(12)29-14-5-3-1-2-4-13(14)26/h10-11,13-14,26H,1-9H2,(H2,21,27,28)(H,22,23,24)/t13-,14+/m0/s1
InChIKeyLJAFGINNHCYOKR-UONOGXRCSA-N
XLogP1.65
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090100
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
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
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 170429987
2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxycyclopentan-1-ol
CID 170640145
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444998

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The IUPAC name of 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide (CID 167090231) is 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The canonical SMILES for 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide is NS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@@H]3CCCCC[C@@H]3O)n2)CC1.
What is the InChIKey of 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
The InChIKey is LJAFGINNHCYOKR-UONOGXRCSA-N. The full InChI is InChI=1S/C17H26F3N5O4S/c18-17(19,20)12-10-22-16(23-11-6-8-25(9-7-11)30(21,27)28)24-15(12)29-14-5-3-1-2-4-13(14)26/h10-11,13-14,26H,1-9H2,(H2,21,27,28)(H,22,23,24)/t13-,14+/m0/s1.
What are the key properties of 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide?
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide has a molecular weight of 453.49 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide is sourced from PubChem (CID 167090231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).