1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C14H18F3N3O — CID 117235427

IUPAC1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NCC1CCNC1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)12-3-1-2-10(6-12)8-19-13(21)20-9-11-4-5-18-7-11/h1-3,6,11,18H,4-5,7-9H2,(H2,19,20,21)
InChIKeyYGKZBLXGIFVQJJ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.11
Rot. Bonds4

About 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 117235427) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID117235427
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)NCC1CCNC1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)12-3-1-2-10(6-12)8-19-13(21)20-9-11-4-5-18-7-11/h1-3,6,11,18H,4-5,7-9H2,(H2,19,20,21)
InChIKeyYGKZBLXGIFVQJJ-UHFFFAOYSA-N
XLogP2.11
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235419
1-[(3-hydroxycyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 111503910
3-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 116996854
1-(azetidin-3-ylmethyl)-3-benzylurea
CID 117235420
N-[[3-(hydroxymethyl)phenyl]methyl]-2-pyrrolidin-3-ylacetamide
CID 104954757
1-(furan-2-ylmethyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117235917
N-[(3-hydroxyphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]acetamide
CID 58032857
N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 118759854
N-(2-piperidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119558465
N-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 60547814
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
CID 36505459
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 117235427) is 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cccc(C(F)(F)F)c1)NCC1CCNC1.
What is the InChIKey of 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is YGKZBLXGIFVQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)12-3-1-2-10(6-12)8-19-13(21)20-9-11-4-5-18-7-11/h1-3,6,11,18H,4-5,7-9H2,(H2,19,20,21).
What are the key properties of 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 301.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 117235427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).