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

C25H30F3N5O4S — CID 164855022

IUPAC4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(C2=CCCNC2)cc1)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC3)n2)CC1
InChIInChI=1S/C25H30F3N5O4S/c26-25(27,28)22-15-30-24(32-23(22)37-20-9-13-36-16-20)31-19-7-11-33(12-8-19)38(34,35)21-5-3-17(4-6-21)18-2-1-10-29-14-18/h2-6,15,19-20,29H,1,7-14,16H2,(H,30,31,32)/t20-/m0/s1
InChIKeyVPEMENRQBBVEBD-FQEVSTJZSA-N
MW553.61 g/mol
LogP3.31
Rot. Bonds7

About 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

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 (PubChem CID 164855022) has the molecular formula C25H30F3N5O4S and a molecular weight of 553.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID164855022
Molecular FormulaC25H30F3N5O4S
Molecular Weight553.61 g/mol
Exact Mass553.20
IUPAC Name4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(C2=CCCNC2)cc1)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC3)n2)CC1
InChIInChI=1S/C25H30F3N5O4S/c26-25(27,28)22-15-30-24(32-23(22)37-20-9-13-36-16-20)31-19-7-11-33(12-8-19)38(34,35)21-5-3-17(4-6-21)18-2-1-10-29-14-18/h2-6,15,19-20,29H,1,7-14,16H2,(H,30,31,32)/t20-/m0/s1
InChIKeyVPEMENRQBBVEBD-FQEVSTJZSA-N
XLogP3.31
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(c1ccc(C2=CCCNC2)cc1)N1CCC(Nc2ncc(C(F)(F)F)c(O[C@H]3CCOC3)n2)CC1.
What is the InChIKey of 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?
The InChIKey is VPEMENRQBBVEBD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30F3N5O4S/c26-25(27,28)22-15-30-24(32-23(22)37-20-9-13-36-16-20)31-19-7-11-33(12-8-19)38(34,35)21-5-3-17(4-6-21)18-2-1-10-29-14-18/h2-6,15,19-20,29H,1,7-14,16H2,(H,30,31,32)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.61 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164855022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).