1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

C15H24F3N3O — CID 99827642

IUPAC1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)CC1)N[C@@H]1C=CCCC1
InChIInChI=1S/C15H24F3N3O/c16-15(17,18)11-21-8-6-12(7-9-21)10-19-14(22)20-13-4-2-1-3-5-13/h2,4,12-13H,1,3,5-11H2,(H2,19,20,22)/t13-/m1/s1
InChIKeyBGRLQRYKXGRWJR-CYBMUJFWSA-N
MW319.37 g/mol
LogP2.67
Rot. Bonds4

About 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (PubChem CID 99827642) has the molecular formula C15H24F3N3O and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
PubChem CID99827642
Molecular FormulaC15H24F3N3O
Molecular Weight319.37 g/mol
Exact Mass319.19
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)CC1)N[C@@H]1C=CCCC1
InChIInChI=1S/C15H24F3N3O/c16-15(17,18)11-21-8-6-12(7-9-21)10-19-14(22)20-13-4-2-1-3-5-13/h2,4,12-13H,1,3,5-11H2,(H2,19,20,22)/t13-/m1/s1
InChIKeyBGRLQRYKXGRWJR-CYBMUJFWSA-N
XLogP2.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (CID 99827642) is 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is O=C(NCC1CCN(CC(F)(F)F)CC1)N[C@@H]1C=CCCC1.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The InChIKey is BGRLQRYKXGRWJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24F3N3O/c16-15(17,18)11-21-8-6-12(7-9-21)10-19-14(22)20-13-4-2-1-3-5-13/h2,4,12-13H,1,3,5-11H2,(H2,19,20,22)/t13-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea has a molecular weight of 319.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 99827642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).