6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide

C26H34ClF3N4O4S — CID 118946372

IUPAC6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
SMILESO=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1
InChIInChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18?,19-,20+
InChIKeyOTEIUEJPHNOGBG-IHWFROFDSA-N
MW591.10 g/mol
LogP3.94
Rot. Bonds8

About 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide

6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide (PubChem CID 118946372) has the molecular formula C26H34ClF3N4O4S and a molecular weight of 591.10 g/mol. Its IUPAC name is 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
PubChem CID118946372
Molecular FormulaC26H34ClF3N4O4S
Molecular Weight591.10 g/mol
Exact Mass590.19
IUPAC Name6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
SMILESO=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1
InChIInChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18?,19-,20+
InChIKeyOTEIUEJPHNOGBG-IHWFROFDSA-N
XLogP3.94
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.10
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?
The IUPAC name of 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide (CID 118946372) is 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide is O=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?
The InChIKey is OTEIUEJPHNOGBG-IHWFROFDSA-N. The full InChI is InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18?,19-,20+.
What are the key properties of 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?
6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide has a molecular weight of 591.10 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 118946372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).