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

C28H33F6N3O3 — CID 88876232

IUPAC1-[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
SMILESO=C(Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)NC1CCCOC1
InChIInChI=1S/C28H33F6N3O3/c29-27(30,31)26(39,28(32,33)34)22-7-3-21(4-8-22)17-37-13-11-20(12-14-37)16-19-5-9-23(10-6-19)35-25(38)36-24-2-1-15-40-18-24/h3-10,20,24,39H,1-2,11-18H2,(H2,35,36,38)
InChIKeyRHJFDXBLQOHVJB-UHFFFAOYSA-N
MW573.58 g/mol
LogP5.75
Rot. Bonds7

About 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

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 (PubChem CID 88876232) has the molecular formula C28H33F6N3O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID88876232
Molecular FormulaC28H33F6N3O3
Molecular Weight573.58 g/mol
Exact Mass573.24
IUPAC Name1-[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
SMILESO=C(Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)NC1CCCOC1
InChIInChI=1S/C28H33F6N3O3/c29-27(30,31)26(39,28(32,33)34)22-7-3-21(4-8-22)17-37-13-11-20(12-14-37)16-19-5-9-23(10-6-19)35-25(38)36-24-2-1-15-40-18-24/h3-10,20,24,39H,1-2,11-18H2,(H2,35,36,38)
InChIKeyRHJFDXBLQOHVJB-UHFFFAOYSA-N
XLogP5.75
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(oxan-3-yl)urea
CID 138998311
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
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
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
N-[4-(morpholin-4-ylmethyl)phenyl]oxane-3-carboxamide
CID 102557414
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
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-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(thian-4-yl)urea
CID 87253463
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]urea
CID 126795861
1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea
CID 44511980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)NC1CCCOC1.
What is the InChIKey of 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?
The InChIKey is RHJFDXBLQOHVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N3O3/c29-27(30,31)26(39,28(32,33)34)22-7-3-21(4-8-22)17-37-13-11-20(12-14-37)16-19-5-9-23(10-6-19)35-25(38)36-24-2-1-15-40-18-24/h3-10,20,24,39H,1-2,11-18H2,(H2,35,36,38).
What are the key properties of 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?
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 has a molecular weight of 573.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88876232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).