3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea

C18H25F2N3O — CID 97082093

IUPAC3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea
SMILESO=C(N[C@H]1CCN2CCCC[C@H]12)N(Cc1ccccc1)CC(F)F
InChIInChI=1S/C18H25F2N3O/c19-17(20)13-23(12-14-6-2-1-3-7-14)18(24)21-15-9-11-22-10-5-4-8-16(15)22/h1-3,6-7,15-17H,4-5,8-13H2,(H,21,24)/t15-,16+/m0/s1
InChIKeyNNJZJOMJBUBAME-JKSUJKDBSA-N
MW337.41 g/mol
LogP3.09
Rot. Bonds5

About 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea

3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea (PubChem CID 97082093) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea
PubChem CID97082093
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea
SMILESO=C(N[C@H]1CCN2CCCC[C@H]12)N(Cc1ccccc1)CC(F)F
InChIInChI=1S/C18H25F2N3O/c19-17(20)13-23(12-14-6-2-1-3-7-14)18(24)21-15-9-11-22-10-5-4-8-16(15)22/h1-3,6-7,15-17H,4-5,8-13H2,(H,21,24)/t15-,16+/m0/s1
InChIKeyNNJZJOMJBUBAME-JKSUJKDBSA-N
XLogP3.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea with MolForge

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Related Compounds

1-benzyl-3-(1-cyclopropylpiperidin-4-yl)-1-(2,2-difluoroethyl)urea
CID 71919617
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
CID 96523023
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
CID 99845883
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024359
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid
CID 63644972
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
CID 100857771
4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673939
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]furan-2-carboxamide
CID 94121408
1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 97225282
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea
CID 71974453
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(cyclopropylmethyl)-1-(3,3,3-trifluoropropyl)urea
CID 97005925

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea?
The IUPAC name of 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea (CID 97082093) is 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea.
What is the SMILES notation for 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea?
The canonical SMILES for 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea is O=C(N[C@H]1CCN2CCCC[C@H]12)N(Cc1ccccc1)CC(F)F.
What is the InChIKey of 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea?
The InChIKey is NNJZJOMJBUBAME-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25F2N3O/c19-17(20)13-23(12-14-6-2-1-3-7-14)18(24)21-15-9-11-22-10-5-4-8-16(15)22/h1-3,6-7,15-17H,4-5,8-13H2,(H,21,24)/t15-,16+/m0/s1.
What are the key properties of 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea?
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea has a molecular weight of 337.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea is sourced from PubChem (CID 97082093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).