(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol

C38H45F6N5OS — CID 56598512

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CCSCC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C38H45F6N5OS/c1-36(2)19-28-31(29(50)20-36)30(23-7-11-37(40,41)12-8-23)32(33(39)24-3-5-26(6-4-24)38(42,43)44)34(47-28)25-9-13-49(14-10-25)35-45-21-27(22-46-35)48-15-17-51-18-16-48/h3-6,21-23,25,29,33,50H,7-20H2,1-2H3/t29-,33-/m0/s1
InChIKeyKTWMPGDJFFWXKI-ZQAZVOLISA-N
MW733.87 g/mol
LogP9.19
Rot. Bonds6

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol

(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598512) has the molecular formula C38H45F6N5OS and a molecular weight of 733.87 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598512
Molecular FormulaC38H45F6N5OS
Molecular Weight733.87 g/mol
Exact Mass733.32
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CCSCC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C38H45F6N5OS/c1-36(2)19-28-31(29(50)20-36)30(23-7-11-37(40,41)12-8-23)32(33(39)24-3-5-26(6-4-24)38(42,43)44)34(47-28)25-9-13-49(14-10-25)35-45-21-27(22-46-35)48-15-17-51-18-16-48/h3-6,21-23,25,29,33,50H,7-20H2,1-2H3/t29-,33-/m0/s1
InChIKeyKTWMPGDJFFWXKI-ZQAZVOLISA-N
XLogP9.19
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (CID 56598512) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(N5CCSCC5)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 (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is KTWMPGDJFFWXKI-ZQAZVOLISA-N. The full InChI is InChI=1S/C38H45F6N5OS/c1-36(2)19-28-31(29(50)20-36)30(23-7-11-37(40,41)12-8-23)32(33(39)24-3-5-26(6-4-24)38(42,43)44)34(47-28)25-9-13-49(14-10-25)35-45-21-27(22-46-35)48-15-17-51-18-16-48/h3-6,21-23,25,29,33,50H,7-20H2,1-2H3/t29-,33-/m0/s1.
What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 733.87 g/mol, XLogP of 9.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).