1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea

C26H31F6N3O4 — CID 88898164

IUPAC1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
SMILESO=C(NCC(O)CO)Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H31F6N3O4/c27-25(28,29)24(39,26(30,31)32)20-5-1-19(2-6-20)15-35-11-9-18(10-12-35)13-17-3-7-21(8-4-17)34-23(38)33-14-22(37)16-36/h1-8,18,22,36-37,39H,9-16H2,(H2,33,34,38)
InChIKeyCXSCFJVCYFLQNI-UHFFFAOYSA-N
MW563.54 g/mol
LogP3.93
Rot. Bonds9

About 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea

1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 88898164) has the molecular formula C26H31F6N3O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
PubChem CID88898164
Molecular FormulaC26H31F6N3O4
Molecular Weight563.54 g/mol
Exact Mass563.22
IUPAC Name1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
SMILESO=C(NCC(O)CO)Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H31F6N3O4/c27-25(28,29)24(39,26(30,31)32)20-5-1-19(2-6-20)15-35-11-9-18(10-12-35)13-17-3-7-21(8-4-17)34-23(38)33-14-22(37)16-36/h1-8,18,22,36-37,39H,9-16H2,(H2,33,34,38)
InChIKeyCXSCFJVCYFLQNI-UHFFFAOYSA-N
XLogP3.93
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea with MolForge

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Related Compounds

1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea
CID 118311332
1-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(oxan-3-yl)urea
CID 88876232
2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 46943289
1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-pyrimidin-4-ylurea
CID 52919310
methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate
CID 59175829
1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
CID 123588380
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
CID 22504630
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea
CID 118311331
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 23609169
1-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 94797817
(4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone
CID 86670979

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea (CID 88898164) is 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea is O=C(NCC(O)CO)Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea?
The InChIKey is CXSCFJVCYFLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N3O4/c27-25(28,29)24(39,26(30,31)32)20-5-1-19(2-6-20)15-35-11-9-18(10-12-35)13-17-3-7-21(8-4-17)34-23(38)33-14-22(37)16-36/h1-8,18,22,36-37,39H,9-16H2,(H2,33,34,38).
What are the key properties of 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea?
1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 563.54 g/mol, XLogP of 3.93, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 88898164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).