[(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea

C15H16ClF4N3O2 — CID 177164675

IUPAC[(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea
SMILESC[C@@H]1CC[C@@H](NC(N)=O)C(=O)N1Cc1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C15H16ClF4N3O2/c1-7-2-3-11(22-14(21)25)13(24)23(7)6-8-4-9(15(18,19)20)5-10(16)12(8)17/h4-5,7,11H,2-3,6H2,1H3,(H3,21,22,25)/t7-,11-/m1/s1
InChIKeySABQDYLJJQJVOV-RDDDGLTNSA-N
MW381.76 g/mol
LogP3.05
Rot. Bonds3

About [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea

[(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea (PubChem CID 177164675) has the molecular formula C15H16ClF4N3O2 and a molecular weight of 381.76 g/mol. Its IUPAC name is [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name[(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea
PubChem CID177164675
Molecular FormulaC15H16ClF4N3O2
Molecular Weight381.76 g/mol
Exact Mass381.09
IUPAC Name[(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea
SMILESC[C@@H]1CC[C@@H](NC(N)=O)C(=O)N1Cc1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C15H16ClF4N3O2/c1-7-2-3-11(22-14(21)25)13(24)23(7)6-8-4-9(15(18,19)20)5-10(16)12(8)17/h4-5,7,11H,2-3,6H2,1H3,(H3,21,22,25)/t7-,11-/m1/s1
InChIKeySABQDYLJJQJVOV-RDDDGLTNSA-N
XLogP3.05
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.76
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea?
The IUPAC name of [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea (CID 177164675) is [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea?
The canonical SMILES for [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea is C[C@@H]1CC[C@@H](NC(N)=O)C(=O)N1Cc1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea?
The InChIKey is SABQDYLJJQJVOV-RDDDGLTNSA-N. The full InChI is InChI=1S/C15H16ClF4N3O2/c1-7-2-3-11(22-14(21)25)13(24)23(7)6-8-4-9(15(18,19)20)5-10(16)12(8)17/h4-5,7,11H,2-3,6H2,1H3,(H3,21,22,25)/t7-,11-/m1/s1.
What are the key properties of [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea?
[(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea has a molecular weight of 381.76 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 177164675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).