1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea

C21H31F3N4O4 — CID 74578149

IUPAC1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1OC(CO)C(O)C1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H31F3N4O4/c1-13(2)26-20(31)25-11-16-18(19(30)17(12-29)32-16)28-8-6-27(7-9-28)15-5-3-4-14(10-15)21(22,23)24/h3-5,10,13,16-19,29-30H,6-9,11-12H2,1-2H3,(H2,25,26,31)
InChIKeyKJXWJIWPKOHOFJ-UHFFFAOYSA-N
MW460.50 g/mol
LogP1.02
Rot. Bonds6

About 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 74578149) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID74578149
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1OC(CO)C(O)C1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H31F3N4O4/c1-13(2)26-20(31)25-11-16-18(19(30)17(12-29)32-16)28-8-6-27(7-9-28)15-5-3-4-14(10-15)21(22,23)24/h3-5,10,13,16-19,29-30H,6-9,11-12H2,1-2H3,(H2,25,26,31)
InChIKeyKJXWJIWPKOHOFJ-UHFFFAOYSA-N
XLogP1.02
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 45361290
2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 75614977
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118779
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride
CID 146118760
(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 162796907
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride
CID 146118787
4-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 75112047
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]thiophene-2-sulfonamide
CID 28961915
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride
CID 146118594
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577786
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906

Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 74578149) is 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC1OC(CO)C(O)C1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is KJXWJIWPKOHOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O4/c1-13(2)26-20(31)25-11-16-18(19(30)17(12-29)32-16)28-8-6-27(7-9-28)15-5-3-4-14(10-15)21(22,23)24/h3-5,10,13,16-19,29-30H,6-9,11-12H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 460.50 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 74578149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).