tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C25H31F3N4O6S — CID 165377615

IUPACtert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)[C@@H](CO)C1
InChIInChI=1S/C25H31F3N4O6S/c1-24(2,3)38-23(34)31-9-10-32(15(12-31)13-33)21-17-14-37-20(11-19(17)29-22(30-21)39(4,35)36)16-7-5-6-8-18(16)25(26,27)28/h5-8,15,20,33H,9-14H2,1-4H3/t15-,20?/m1/s1
InChIKeyTZGSBOKPJLQKJM-IWPPFLRJSA-N
MW572.61 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 165377615) has the molecular formula C25H31F3N4O6S and a molecular weight of 572.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID165377615
Molecular FormulaC25H31F3N4O6S
Molecular Weight572.61 g/mol
Exact Mass572.19
IUPAC Nametert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)[C@@H](CO)C1
InChIInChI=1S/C25H31F3N4O6S/c1-24(2,3)38-23(34)31-9-10-32(15(12-31)13-33)21-17-14-37-20(11-19(17)29-22(30-21)39(4,35)36)16-7-5-6-8-18(16)25(26,27)28/h5-8,15,20,33H,9-14H2,1-4H3/t15-,20?/m1/s1
InChIKeyTZGSBOKPJLQKJM-IWPPFLRJSA-N
XLogP3.13
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate 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 tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 165377615) is tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is TZGSBOKPJLQKJM-IWPPFLRJSA-N. The full InChI is InChI=1S/C25H31F3N4O6S/c1-24(2,3)38-23(34)31-9-10-32(15(12-31)13-33)21-17-14-37-20(11-19(17)29-22(30-21)39(4,35)36)16-7-5-6-8-18(16)25(26,27)28/h5-8,15,20,33H,9-14H2,1-4H3/t15-,20?/m1/s1.
What are the key properties of tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 572.61 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 165377615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).