1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea

C17H18F6N2O3 — CID 154851873

IUPAC1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea
SMILESO=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)N[C@@]12CCC[C@@H]1C2
InChIInChI=1S/C17H18F6N2O3/c18-16(19,20)8-27-12-4-11(5-13(6-12)28-9-17(21,22)23)24-14(26)25-15-3-1-2-10(15)7-15/h4-6,10H,1-3,7-9H2,(H2,24,25,26)/t10-,15-/m1/s1
InChIKeyPFWNODBBTSOMNA-MEBBXXQBSA-N
MW412.33 g/mol
LogP4.63
Rot. Bonds6

About 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea

1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 154851873) has the molecular formula C17H18F6N2O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID154851873
Molecular FormulaC17H18F6N2O3
Molecular Weight412.33 g/mol
Exact Mass412.12
IUPAC Name1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea
SMILESO=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)N[C@@]12CCC[C@@H]1C2
InChIInChI=1S/C17H18F6N2O3/c18-16(19,20)8-27-12-4-11(5-13(6-12)28-9-17(21,22)23)24-14(26)25-15-3-1-2-10(15)7-15/h4-6,10H,1-3,7-9H2,(H2,24,25,26)/t10-,15-/m1/s1
InChIKeyPFWNODBBTSOMNA-MEBBXXQBSA-N
XLogP4.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea (CID 154851873) is 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea is O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)N[C@@]12CCC[C@@H]1C2.
What is the InChIKey of 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is PFWNODBBTSOMNA-MEBBXXQBSA-N. The full InChI is InChI=1S/C17H18F6N2O3/c18-16(19,20)8-27-12-4-11(5-13(6-12)28-9-17(21,22)23)24-14(26)25-15-3-1-2-10(15)7-15/h4-6,10H,1-3,7-9H2,(H2,24,25,26)/t10-,15-/m1/s1.
What are the key properties of 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea?
1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 412.33 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-1-bicyclo[3.1.0]hexanyl]-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 154851873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).