3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea

C16H26F3N3O — CID 97005925

IUPAC3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea
SMILESO=C(N[C@@H]1CCN2CCCC[C@@H]12)N(CCC(F)(F)F)CC1CC1
InChIInChI=1S/C16H26F3N3O/c17-16(18,19)7-10-22(11-12-4-5-12)15(23)20-13-6-9-21-8-2-1-3-14(13)21/h12-14H,1-11H2,(H,20,23)/t13-,14+/m1/s1
InChIKeyHILXCUYLIQNYJQ-KGLIPLIRSA-N
MW333.40 g/mol
LogP2.99
Rot. Bonds5

About 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea

3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 97005925) has the molecular formula C16H26F3N3O and a molecular weight of 333.40 g/mol. Its IUPAC name is 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID97005925
Molecular FormulaC16H26F3N3O
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Name3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea
SMILESO=C(N[C@@H]1CCN2CCCC[C@@H]12)N(CCC(F)(F)F)CC1CC1
InChIInChI=1S/C16H26F3N3O/c17-16(18,19)7-10-22(11-12-4-5-12)15(23)20-13-6-9-21-8-2-1-3-14(13)21/h12-14H,1-11H2,(H,20,23)/t13-,14+/m1/s1
InChIKeyHILXCUYLIQNYJQ-KGLIPLIRSA-N
XLogP2.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea (CID 97005925) is 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea is O=C(N[C@@H]1CCN2CCCC[C@@H]12)N(CCC(F)(F)F)CC1CC1.
What is the InChIKey of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is HILXCUYLIQNYJQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26F3N3O/c17-16(18,19)7-10-22(11-12-4-5-12)15(23)20-13-6-9-21-8-2-1-3-14(13)21/h12-14H,1-11H2,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 333.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 97005925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).