3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea

C23H27F3N4O3 — CID 55833642

IUPAC3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
SMILESO=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C23H27F3N4O3/c24-23(25,26)20-13-18(29-8-11-32-12-9-29)5-6-21(20)28-22(31)30(16-19-4-2-10-33-19)15-17-3-1-7-27-14-17/h1,3,5-7,13-14,19H,2,4,8-12,15-16H2,(H,28,31)
InChIKeyAVRCRGDSVGPHCP-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.15
Rot. Bonds6

About 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea

3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 55833642) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID55833642
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
SMILESO=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C23H27F3N4O3/c24-23(25,26)20-13-18(29-8-11-32-12-9-29)5-6-21(20)28-22(31)30(16-19-4-2-10-33-19)15-17-3-1-7-27-14-17/h1,3,5-7,13-14,19H,2,4,8-12,15-16H2,(H,28,31)
InChIKeyAVRCRGDSVGPHCP-UHFFFAOYSA-N
XLogP4.15
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 51119090
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52518354
1-[[(2R)-oxolan-2-yl]methyl]-3-(6-piperidin-1-yl-3-pyridinyl)-1-(pyridin-3-ylmethyl)urea
CID 52518364
3-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 47065691
N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51966521
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52504290
N-cyclopropyl-3-[[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]amino]benzamide
CID 55834532
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
(2R)-N-[3-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153329
(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153327
3-[6-(4-fluorophenoxy)-3-pyridinyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55835045

Frequently Asked Questions

What is the IUPAC name of 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea (CID 55833642) is 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea is O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is AVRCRGDSVGPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c24-23(25,26)20-13-18(29-8-11-32-12-9-29)5-6-21(20)28-22(31)30(16-19-4-2-10-33-19)15-17-3-1-7-27-14-17/h1,3,5-7,13-14,19H,2,4,8-12,15-16H2,(H,28,31).
What are the key properties of 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea?
3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 464.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 55833642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).