N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide

C26H27F4N3O5S — CID 25009691

IUPACN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(OC4CCOCC4)c3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C26H27F4N3O5S/c1-14-10-18(20(27)12-22(14)33-39(3,35)36)15(2)31-25(34)16-4-5-21-19(11-16)23(13-24(32-21)26(28,29)30)38-17-6-8-37-9-7-17/h4-5,10-13,15,17,33H,6-9H2,1-3H3,(H,31,34)/t15-/m1/s1
InChIKeyYJZIPMGHEWPLTO-OAHLLOKOSA-N
MW569.58 g/mol
LogP5.12
Rot. Bonds7

About N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide

N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide (PubChem CID 25009691) has the molecular formula C26H27F4N3O5S and a molecular weight of 569.58 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide
PubChem CID25009691
Molecular FormulaC26H27F4N3O5S
Molecular Weight569.58 g/mol
Exact Mass569.16
IUPAC NameN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(OC4CCOCC4)c3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C26H27F4N3O5S/c1-14-10-18(20(27)12-22(14)33-39(3,35)36)15(2)31-25(34)16-4-5-21-19(11-16)23(13-24(32-21)26(28,29)30)38-17-6-8-37-9-7-17/h4-5,10-13,15,17,33H,6-9H2,1-3H3,(H,31,34)/t15-/m1/s1
InChIKeyYJZIPMGHEWPLTO-OAHLLOKOSA-N
XLogP5.12
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide (CID 25009691) is N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide is Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(OC4CCOCC4)c3c2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide?
The InChIKey is YJZIPMGHEWPLTO-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27F4N3O5S/c1-14-10-18(20(27)12-22(14)33-39(3,35)36)15(2)31-25(34)16-4-5-21-19(11-16)23(13-24(32-21)26(28,29)30)38-17-6-8-37-9-7-17/h4-5,10-13,15,17,33H,6-9H2,1-3H3,(H,31,34)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide?
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide has a molecular weight of 569.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide is sourced from PubChem (CID 25009691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).