(2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane

C38H51F3N4O4 — CID 158097681

IUPAC(2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane
SMILESC.Cc1ccc([C@H](F)c2c(C3CCN(c4ncc(OC[C@H](O)CO)cn4)CC3)nc3c(c2C2CCC(F)(F)CC2)[C@@H](O)CC(C)(C)C3)cc1
InChIInChI=1S/C37H47F3N4O4.CH4/c1-22-4-6-24(7-5-22)33(38)32-30(23-8-12-37(39,40)13-9-23)31-28(16-36(2,3)17-29(31)47)43-34(32)25-10-14-44(15-11-25)35-41-18-27(19-42-35)48-21-26(46)20-45;/h4-7,18-19,23,25-26,29,33,45-47H,8-17,20-21H2,1-3H3;1H4/t26-,29+,33+;/m1./s1
InChIKeyFOWFHVVREAJBSM-HPHNGHOHSA-N
MW684.84 g/mol
LogP7.29
Rot. Bonds9

About (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane

(2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane (PubChem CID 158097681) has the molecular formula C38H51F3N4O4 and a molecular weight of 684.84 g/mol. Its IUPAC name is (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane.

Molecular Properties

Compound Name(2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane
PubChem CID158097681
Molecular FormulaC38H51F3N4O4
Molecular Weight684.84 g/mol
Exact Mass684.39
IUPAC Name(2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane
SMILESC.Cc1ccc([C@H](F)c2c(C3CCN(c4ncc(OC[C@H](O)CO)cn4)CC3)nc3c(c2C2CCC(F)(F)CC2)[C@@H](O)CC(C)(C)C3)cc1
InChIInChI=1S/C37H47F3N4O4.CH4/c1-22-4-6-24(7-5-22)33(38)32-30(23-8-12-37(39,40)13-9-23)31-28(16-36(2,3)17-29(31)47)43-34(32)25-10-14-44(15-11-25)35-41-18-27(19-42-35)48-21-26(46)20-45;/h4-7,18-19,23,25-26,29,33,45-47H,8-17,20-21H2,1-3H3;1H4/t26-,29+,33+;/m1./s1
InChIKeyFOWFHVVREAJBSM-HPHNGHOHSA-N
XLogP7.29
TPSA111.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane?
The IUPAC name of (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane (CID 158097681) is (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane.
What is the SMILES notation for (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane?
The canonical SMILES for (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane is C.Cc1ccc([C@H](F)c2c(C3CCN(c4ncc(OC[C@H](O)CO)cn4)CC3)nc3c(c2C2CCC(F)(F)CC2)[C@@H](O)CC(C)(C)C3)cc1.
What is the InChIKey of (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane?
The InChIKey is FOWFHVVREAJBSM-HPHNGHOHSA-N. The full InChI is InChI=1S/C37H47F3N4O4.CH4/c1-22-4-6-24(7-5-22)33(38)32-30(23-8-12-37(39,40)13-9-23)31-28(16-36(2,3)17-29(31)47)43-34(32)25-10-14-44(15-11-25)35-41-18-27(19-42-35)48-21-26(46)20-45;/h4-7,18-19,23,25-26,29,33,45-47H,8-17,20-21H2,1-3H3;1H4/t26-,29+,33+;/m1./s1.
What are the key properties of (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane?
(2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane has a molecular weight of 684.84 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxypropane-1,2-diol;methane is sourced from PubChem (CID 158097681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).