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

C38H45F6N5O3S — CID 56598513

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CCS(=O)(=O)CC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C38H45F6N5O3S/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)48-15-17-53(51,52)18-16-48/h3-6,21-23,25,29,33,50H,7-20H2,1-2H3/t29-,33-/m0/s1
InChIKeyCQELKZLORIMLRB-ZQAZVOLISA-N
MW765.86 g/mol
LogP7.87
Rot. Bonds6

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

(5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598513) has the molecular formula C38H45F6N5O3S and a molecular weight of 765.86 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598513
Molecular FormulaC38H45F6N5O3S
Molecular Weight765.86 g/mol
Exact Mass765.31
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CCS(=O)(=O)CC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C38H45F6N5O3S/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)48-15-17-53(51,52)18-16-48/h3-6,21-23,25,29,33,50H,7-20H2,1-2H3/t29-,33-/m0/s1
InChIKeyCQELKZLORIMLRB-ZQAZVOLISA-N
XLogP7.87
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-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)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56598513) is (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(N5CCS(=O)(=O)CC5)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)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is CQELKZLORIMLRB-ZQAZVOLISA-N. The full InChI is InChI=1S/C38H45F6N5O3S/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)48-15-17-53(51,52)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)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 765.86 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).