1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea

C19H25F3N2O3 — CID 47766713

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea
SMILESO=C(NCC1COCCO1)NCC1(c2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C19H25F3N2O3/c20-19(21,22)15-5-3-4-14(10-15)18(6-1-2-7-18)13-24-17(25)23-11-16-12-26-8-9-27-16/h3-5,10,16H,1-2,6-9,11-13H2,(H2,23,24,25)
InChIKeyMVVHMFXUXYYWNE-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.23
Rot. Bonds5

About 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea

1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea (PubChem CID 47766713) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea
PubChem CID47766713
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea
SMILESO=C(NCC1COCCO1)NCC1(c2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C19H25F3N2O3/c20-19(21,22)15-5-3-4-14(10-15)18(6-1-2-7-18)13-24-17(25)23-11-16-12-26-8-9-27-16/h3-5,10,16H,1-2,6-9,11-13H2,(H2,23,24,25)
InChIKeyMVVHMFXUXYYWNE-UHFFFAOYSA-N
XLogP3.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea (CID 47766713) is 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea is O=C(NCC1COCCO1)NCC1(c2cccc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea?
The InChIKey is MVVHMFXUXYYWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c20-19(21,22)15-5-3-4-14(10-15)18(6-1-2-7-18)13-24-17(25)23-11-16-12-26-8-9-27-16/h3-5,10,16H,1-2,6-9,11-13H2,(H2,23,24,25).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea?
1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea has a molecular weight of 386.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea is sourced from PubChem (CID 47766713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).