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

C40H46F6N4O — CID 56598781

IUPAC(5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(C5=CCCCC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C40H46F6N4O/c1-38(2)20-30-33(31(51)21-38)32(25-12-16-39(42,43)17-13-25)34(35(41)26-8-10-29(11-9-26)40(44,45)46)36(49-30)27-14-18-50(19-15-27)37-47-22-28(23-48-37)24-6-4-3-5-7-24/h6,8-11,22-23,25,27,31,35,51H,3-5,7,12-21H2,1-2H3/t31-,35-/m0/s1
InChIKeyOVKQDPXOYGMZJG-ZJJOJAIXSA-N
MW712.82 g/mol
LogP10.59
Rot. Bonds6

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

(5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598781) has the molecular formula C40H46F6N4O and a molecular weight of 712.82 g/mol. Its IUPAC name is (5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598781
Molecular FormulaC40H46F6N4O
Molecular Weight712.82 g/mol
Exact Mass712.36
IUPAC Name(5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(C5=CCCCC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C40H46F6N4O/c1-38(2)20-30-33(31(51)21-38)32(25-12-16-39(42,43)17-13-25)34(35(41)26-8-10-29(11-9-26)40(44,45)46)36(49-30)27-14-18-50(19-15-27)37-47-22-28(23-48-37)24-6-4-3-5-7-24/h6,8-11,22-23,25,27,31,35,51H,3-5,7,12-21H2,1-2H3/t31-,35-/m0/s1
InChIKeyOVKQDPXOYGMZJG-ZJJOJAIXSA-N
XLogP10.59
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-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)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56598781) is (5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(C5=CCCCC5)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)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is OVKQDPXOYGMZJG-ZJJOJAIXSA-N. The full InChI is InChI=1S/C40H46F6N4O/c1-38(2)20-30-33(31(51)21-38)32(25-12-16-39(42,43)17-13-25)34(35(41)26-8-10-29(11-9-26)40(44,45)46)36(49-30)27-14-18-50(19-15-27)37-47-22-28(23-48-37)24-6-4-3-5-7-24/h6,8-11,22-23,25,27,31,35,51H,3-5,7,12-21H2,1-2H3/t31-,35-/m0/s1.
What are the key properties of (5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 712.82 g/mol, XLogP of 10.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).