1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

C31H33F6N5O4 — CID 11621619

IUPAC1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCc1noc(C)c1NC(=O)NC[C@]12CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)N(CC(=O)N1)C2
InChIInChI=1S/C31H33F6N5O4/c1-18-26(20(3)46-41-18)39-27(44)38-15-28-9-10-29(22-7-5-4-6-8-22,42(16-28)14-25(43)40-28)17-45-19(2)21-11-23(30(32,33)34)13-24(12-21)31(35,36)37/h4-8,11-13,19H,9-10,14-17H2,1-3H3,(H,40,43)(H2,38,39,44)/t19-,28+,29-/m1/s1
InChIKeyGFTWWISGKDQJMN-NFXMZALSSA-N
MW653.62 g/mol
LogP6.09
Rot. Bonds8

About 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 11621619) has the molecular formula C31H33F6N5O4 and a molecular weight of 653.62 g/mol. Its IUPAC name is 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
PubChem CID11621619
Molecular FormulaC31H33F6N5O4
Molecular Weight653.62 g/mol
Exact Mass653.24
IUPAC Name1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCc1noc(C)c1NC(=O)NC[C@]12CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)N(CC(=O)N1)C2
InChIInChI=1S/C31H33F6N5O4/c1-18-26(20(3)46-41-18)39-27(44)38-15-28-9-10-29(22-7-5-4-6-8-22,42(16-28)14-25(43)40-28)17-45-19(2)21-11-23(30(32,33)34)13-24(12-21)31(35,36)37/h4-8,11-13,19H,9-10,14-17H2,1-3H3,(H,40,43)(H2,38,39,44)/t19-,28+,29-/m1/s1
InChIKeyGFTWWISGKDQJMN-NFXMZALSSA-N
XLogP6.09
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.62
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 11621619) is 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is Cc1noc(C)c1NC(=O)NC[C@]12CC[C@@](CO[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)N(CC(=O)N1)C2.
What is the InChIKey of 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The InChIKey is GFTWWISGKDQJMN-NFXMZALSSA-N. The full InChI is InChI=1S/C31H33F6N5O4/c1-18-26(20(3)46-41-18)39-27(44)38-15-28-9-10-29(22-7-5-4-6-8-22,42(16-28)14-25(43)40-28)17-45-19(2)21-11-23(30(32,33)34)13-24(12-21)31(35,36)37/h4-8,11-13,19H,9-10,14-17H2,1-3H3,(H,40,43)(H2,38,39,44)/t19-,28+,29-/m1/s1.
What are the key properties of 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 653.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(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]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 11621619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).