N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide

C31H33F3N4O3 — CID 71096382

IUPACN-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@]3(CNC(=O)c4ccccn4)CN2CC(=O)N3)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F3N4O3/c1-21-14-23(16-25(15-21)31(32,33)34)22(2)41-20-30(24-8-4-3-5-9-24)12-11-29(19-38(30)17-27(39)37-29)18-36-28(40)26-10-6-7-13-35-26/h3-10,13-16,22H,11-12,17-20H2,1-2H3,(H,36,40)(H,37,39)/t22-,29+,30-/m1/s1
InChIKeySTALWRDYEUSPDZ-ZDERHKTGSA-N
MW566.62 g/mol
LogP4.78
Rot. Bonds8

About N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide

N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide (PubChem CID 71096382) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide
PubChem CID71096382
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC NameN-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@]3(CNC(=O)c4ccccn4)CN2CC(=O)N3)cc(C(F)(F)F)c1
InChIInChI=1S/C31H33F3N4O3/c1-21-14-23(16-25(15-21)31(32,33)34)22(2)41-20-30(24-8-4-3-5-9-24)12-11-29(19-38(30)17-27(39)37-29)18-36-28(40)26-10-6-7-13-35-26/h3-10,13-16,22H,11-12,17-20H2,1-2H3,(H,36,40)(H,37,39)/t22-,29+,30-/m1/s1
InChIKeySTALWRDYEUSPDZ-ZDERHKTGSA-N
XLogP4.78
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide (CID 71096382) is N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@]3(CNC(=O)c4ccccn4)CN2CC(=O)N3)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide?
The InChIKey is STALWRDYEUSPDZ-ZDERHKTGSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-21-14-23(16-25(15-21)31(32,33)34)22(2)41-20-30(24-8-4-3-5-9-24)12-11-29(19-38(30)17-27(39)37-29)18-36-28(40)26-10-6-7-13-35-26/h3-10,13-16,22H,11-12,17-20H2,1-2H3,(H,36,40)(H,37,39)/t22-,29+,30-/m1/s1.
What are the key properties of N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide?
N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 71096382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).