1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

C16H16F6N2O2 — CID 169150574

IUPAC1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESO=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C16H16F6N2O2/c17-15(18,19)10-3-1-2-9(4-10)11(5-25)23-12(26)24-14-6-13(7-14,8-14)16(20,21)22/h1-4,11,25H,5-8H2,(H2,23,24,26)/t11-,13?,14?/m0/s1
InChIKeySSSRPGGBFSQAPR-XGNXJENSSA-N
MW382.30 g/mol
LogP3.52
Rot. Bonds4

About 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (PubChem CID 169150574) has the molecular formula C16H16F6N2O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.

Molecular Properties

Compound Name1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
PubChem CID169150574
Molecular FormulaC16H16F6N2O2
Molecular Weight382.30 g/mol
Exact Mass382.11
IUPAC Name1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESO=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C16H16F6N2O2/c17-15(18,19)10-3-1-2-9(4-10)11(5-25)23-12(26)24-14-6-13(7-14,8-14)16(20,21)22/h1-4,11,25H,5-8H2,(H2,23,24,26)/t11-,13?,14?/m0/s1
InChIKeySSSRPGGBFSQAPR-XGNXJENSSA-N
XLogP3.52
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The IUPAC name of 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (CID 169150574) is 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.
What is the SMILES notation for 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The canonical SMILES for 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is O=C(N[C@@H](CO)c1cccc(C(F)(F)F)c1)NC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The InChIKey is SSSRPGGBFSQAPR-XGNXJENSSA-N. The full InChI is InChI=1S/C16H16F6N2O2/c17-15(18,19)10-3-1-2-9(4-10)11(5-25)23-12(26)24-14-6-13(7-14,8-14)16(20,21)22/h1-4,11,25H,5-8H2,(H2,23,24,26)/t11-,13?,14?/m0/s1.
What are the key properties of 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea has a molecular weight of 382.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is sourced from PubChem (CID 169150574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).