2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol

C39H48F6N4O4 — CID 71656789

IUPAC2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCC(C)(CO)CO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C39H48F6N4O4/c1-36(2)16-28-31(29(52)17-36)30(23-8-12-38(41,42)13-9-23)32(33(40)24-4-6-26(7-5-24)39(43,44)45)34(48-28)25-10-14-49(15-11-25)35-46-18-27(19-47-35)53-22-37(3,20-50)21-51/h4-7,18-19,23,25,29,33,50-52H,8-17,20-22H2,1-3H3/t29-,33-/m0/s1
InChIKeyXFRBZMKTOLBBLD-ZQAZVOLISA-N
MW750.83 g/mol
LogP8.00
Rot. Bonds10

About 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol

2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol (PubChem CID 71656789) has the molecular formula C39H48F6N4O4 and a molecular weight of 750.83 g/mol. Its IUPAC name is 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol
PubChem CID71656789
Molecular FormulaC39H48F6N4O4
Molecular Weight750.83 g/mol
Exact Mass750.36
IUPAC Name2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCC(C)(CO)CO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C39H48F6N4O4/c1-36(2)16-28-31(29(52)17-36)30(23-8-12-38(41,42)13-9-23)32(33(40)24-4-6-26(7-5-24)39(43,44)45)34(48-28)25-10-14-49(15-11-25)35-46-18-27(19-47-35)53-22-37(3,20-50)21-51/h4-7,18-19,23,25,29,33,50-52H,8-17,20-22H2,1-3H3/t29-,33-/m0/s1
InChIKeyXFRBZMKTOLBBLD-ZQAZVOLISA-N
XLogP8.00
TPSA111.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.83
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol 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 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol (CID 71656789) is 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol is CC1(C)Cc2nc(C3CCN(c4ncc(OCC(C)(CO)CO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.
What is the InChIKey of 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol?
The InChIKey is XFRBZMKTOLBBLD-ZQAZVOLISA-N. The full InChI is InChI=1S/C39H48F6N4O4/c1-36(2)16-28-31(29(52)17-36)30(23-8-12-38(41,42)13-9-23)32(33(40)24-4-6-26(7-5-24)39(43,44)45)34(48-28)25-10-14-49(15-11-25)35-46-18-27(19-47-35)53-22-37(3,20-50)21-51/h4-7,18-19,23,25,29,33,50-52H,8-17,20-22H2,1-3H3/t29-,33-/m0/s1.
What are the key properties of 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol?
2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol has a molecular weight of 750.83 g/mol, XLogP of 8.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 71656789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).