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

C31H30F6N4O3 — CID 11650257

IUPACN-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CNC(=O)c3ccccn3)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H30F6N4O3/c1-20(21-13-23(30(32,33)34)15-24(14-21)31(35,36)37)44-19-29(22-7-3-2-4-8-22)11-10-28(18-41(29)16-26(42)40-28)17-39-27(43)25-9-5-6-12-38-25/h2-9,12-15,20H,10-11,16-19H2,1H3,(H,39,43)(H,40,42)/t20-,28+,29-/m1/s1
InChIKeyOCYKCZVRZAHHPS-IEXUNWISSA-N
MW620.59 g/mol
LogP5.49
Rot. Bonds8

About N-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide (PubChem CID 11650257) has the molecular formula C31H30F6N4O3 and a molecular weight of 620.59 g/mol. Its IUPAC name is N-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide
PubChem CID11650257
Molecular FormulaC31H30F6N4O3
Molecular Weight620.59 g/mol
Exact Mass620.22
IUPAC NameN-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CNC(=O)c3ccccn3)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H30F6N4O3/c1-20(21-13-23(30(32,33)34)15-24(14-21)31(35,36)37)44-19-29(22-7-3-2-4-8-22)11-10-28(18-41(29)16-26(42)40-28)17-39-27(43)25-9-5-6-12-38-25/h2-9,12-15,20H,10-11,16-19H2,1H3,(H,39,43)(H,40,42)/t20-,28+,29-/m1/s1
InChIKeyOCYKCZVRZAHHPS-IEXUNWISSA-N
XLogP5.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.59
LogP ≤ 55.49
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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide (CID 11650257) is N-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CNC(=O)c3ccccn3)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-oxo-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-5-yl]methyl]pyridine-2-carboxamide?
The InChIKey is OCYKCZVRZAHHPS-IEXUNWISSA-N. The full InChI is InChI=1S/C31H30F6N4O3/c1-20(21-13-23(30(32,33)34)15-24(14-21)31(35,36)37)44-19-29(22-7-3-2-4-8-22)11-10-28(18-41(29)16-26(42)40-28)17-39-27(43)25-9-5-6-12-38-25/h2-9,12-15,20H,10-11,16-19H2,1H3,(H,39,43)(H,40,42)/t20-,28+,29-/m1/s1.
What are the key properties of N-[[(5S,8S)-8-[[(1R)-1-[3,5-bis(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-[3,5-bis(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 620.59 g/mol, XLogP of 5.49, 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-[3,5-bis(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 11650257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).