(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one

C33H38F6N2O3 — CID 11664506

IUPAC(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(COCC3CC3)CN1CC(=O)N2CC1CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H38F6N2O3/c1-22(25-13-27(32(34,35)36)15-28(14-25)33(37,38)39)44-21-31(26-5-3-2-4-6-26)12-11-30(20-43-18-24-9-10-24)19-40(31)17-29(42)41(30)16-23-7-8-23/h2-6,13-15,22-24H,7-12,16-21H2,1H3/t22-,30-,31-/m1/s1
InChIKeyLPCNSAKNUXBADN-GYBHTYNJSA-N
MW624.67 g/mol
LogP7.21
Rot. Bonds11

About (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one

(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one (PubChem CID 11664506) has the molecular formula C33H38F6N2O3 and a molecular weight of 624.67 g/mol. Its IUPAC name is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
PubChem CID11664506
Molecular FormulaC33H38F6N2O3
Molecular Weight624.67 g/mol
Exact Mass624.28
IUPAC Name(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(COCC3CC3)CN1CC(=O)N2CC1CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H38F6N2O3/c1-22(25-13-27(32(34,35)36)15-28(14-25)33(37,38)39)44-21-31(26-5-3-2-4-6-26)12-11-30(20-43-18-24-9-10-24)19-40(31)17-29(42)41(30)16-23-7-8-23/h2-6,13-15,22-24H,7-12,16-21H2,1H3/t22-,30-,31-/m1/s1
InChIKeyLPCNSAKNUXBADN-GYBHTYNJSA-N
XLogP7.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one (CID 11664506) is (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(COCC3CC3)CN1CC(=O)N2CC1CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
The InChIKey is LPCNSAKNUXBADN-GYBHTYNJSA-N. The full InChI is InChI=1S/C33H38F6N2O3/c1-22(25-13-27(32(34,35)36)15-28(14-25)33(37,38)39)44-21-31(26-5-3-2-4-6-26)12-11-30(20-43-18-24-9-10-24)19-40(31)17-29(42)41(30)16-23-7-8-23/h2-6,13-15,22-24H,7-12,16-21H2,1H3/t22-,30-,31-/m1/s1.
What are the key properties of (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one?
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one has a molecular weight of 624.67 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 11664506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).