1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea

C29H36F3N7O — CID 15982588

IUPAC1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1nnc(C(C)C)n1N1C[C@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C29H36F3N7O/c1-20(2)27-35-34-21(3)39(27)36-18-25-14-15-26(19-36)37(25)16-7-17-38(24-8-5-4-6-9-24)28(40)33-23-12-10-22(11-13-23)29(30,31)32/h4-6,8-13,20,25-26H,7,14-19H2,1-3H3,(H,33,40)/t25-,26-/m1/s1
InChIKeyVCUAWARLXRLADX-CLJLJLNGSA-N
MW555.65 g/mol
LogP5.64
Rot. Bonds8

About 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 15982588) has the molecular formula C29H36F3N7O and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID15982588
Molecular FormulaC29H36F3N7O
Molecular Weight555.65 g/mol
Exact Mass555.29
IUPAC Name1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1nnc(C(C)C)n1N1C[C@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C29H36F3N7O/c1-20(2)27-35-34-21(3)39(27)36-18-25-14-15-26(19-36)37(25)16-7-17-38(24-8-5-4-6-9-24)28(40)33-23-12-10-22(11-13-23)29(30,31)32/h4-6,8-13,20,25-26H,7,14-19H2,1-3H3,(H,33,40)/t25-,26-/m1/s1
InChIKeyVCUAWARLXRLADX-CLJLJLNGSA-N
XLogP5.64
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea (CID 15982588) is 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea is Cc1nnc(C(C)C)n1N1C[C@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VCUAWARLXRLADX-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H36F3N7O/c1-20(2)27-35-34-21(3)39(27)36-18-25-14-15-26(19-36)37(25)16-7-17-38(24-8-5-4-6-9-24)28(40)33-23-12-10-22(11-13-23)29(30,31)32/h4-6,8-13,20,25-26H,7,14-19H2,1-3H3,(H,33,40)/t25-,26-/m1/s1.
What are the key properties of 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 555.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 15982588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).