N-[[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]methyl]-N-methylpropane-2-sulfonamide

C39H49F6N5O3S — CID 56598249

IUPACN-[[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]methyl]-N-methylpropane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N(C)Cc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1
InChIInChI=1S/C39H49F6N5O3S/c1-23(2)54(52,53)49(5)22-24-20-46-36(47-21-24)50-16-12-27(13-17-50)35-33(34(40)26-6-8-28(9-7-26)39(43,44)45)31(25-10-14-38(41,42)15-11-25)32-29(48-35)18-37(3,4)19-30(32)51/h6-9,20-21,23,25,27,30,34,51H,10-19,22H2,1-5H3/t30-,34-/m0/s1
InChIKeyAUBFWPQOZXBRKZ-NHZFLZHXSA-N
MW781.91 g/mol
LogP8.80
Rot. Bonds9

About N-[[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]methyl]-N-methylpropane-2-sulfonamide

N-[[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]methyl]-N-methylpropane-2-sulfonamide (PubChem CID 56598249) has the molecular formula C39H49F6N5O3S and a molecular weight of 781.91 g/mol. Its IUPAC name is N-[[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]methyl]-N-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[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]methyl]-N-methylpropane-2-sulfonamide
PubChem CID56598249
Molecular FormulaC39H49F6N5O3S
Molecular Weight781.91 g/mol
Exact Mass781.35
IUPAC NameN-[[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]methyl]-N-methylpropane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N(C)Cc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1
InChIInChI=1S/C39H49F6N5O3S/c1-23(2)54(52,53)49(5)22-24-20-46-36(47-21-24)50-16-12-27(13-17-50)35-33(34(40)26-6-8-28(9-7-26)39(43,44)45)31(25-10-14-38(41,42)15-11-25)32-29(48-35)18-37(3,4)19-30(32)51/h6-9,20-21,23,25,27,30,34,51H,10-19,22H2,1-5H3/t30-,34-/m0/s1
InChIKeyAUBFWPQOZXBRKZ-NHZFLZHXSA-N
XLogP8.80
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.91
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[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]methyl]-N-methylpropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[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]methyl]-N-methylpropane-2-sulfonamide?
The IUPAC name of N-[[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]methyl]-N-methylpropane-2-sulfonamide (CID 56598249) is N-[[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]methyl]-N-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[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]methyl]-N-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[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]methyl]-N-methylpropane-2-sulfonamide is CC(C)S(=O)(=O)N(C)Cc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1.
What is the InChIKey of N-[[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]methyl]-N-methylpropane-2-sulfonamide?
The InChIKey is AUBFWPQOZXBRKZ-NHZFLZHXSA-N. The full InChI is InChI=1S/C39H49F6N5O3S/c1-23(2)54(52,53)49(5)22-24-20-46-36(47-21-24)50-16-12-27(13-17-50)35-33(34(40)26-6-8-28(9-7-26)39(43,44)45)31(25-10-14-38(41,42)15-11-25)32-29(48-35)18-37(3,4)19-30(32)51/h6-9,20-21,23,25,27,30,34,51H,10-19,22H2,1-5H3/t30-,34-/m0/s1.
What are the key properties of N-[[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]methyl]-N-methylpropane-2-sulfonamide?
N-[[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]methyl]-N-methylpropane-2-sulfonamide has a molecular weight of 781.91 g/mol, XLogP of 8.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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]methyl]-N-methylpropane-2-sulfonamide is sourced from PubChem (CID 56598249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).