1-[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

C27H27F6N5O2 — CID 52919058

IUPAC1-[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
SMILESO=C(Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)Nc1ccncn1
InChIInChI=1S/C27H27F6N5O2/c28-26(29,30)25(40,27(31,32)33)21-5-1-20(2-6-21)16-38-13-10-19(11-14-38)15-18-3-7-22(8-4-18)36-24(39)37-23-9-12-34-17-35-23/h1-9,12,17,19,40H,10-11,13-16H2,(H2,34,35,36,37,39)
InChIKeyUMTQXKMSSOTUOD-UHFFFAOYSA-N
MW567.53 g/mol
LogP5.89
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-pyrimidin-4-ylurea

1-[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 (PubChem CID 52919058) has the molecular formula C27H27F6N5O2 and a molecular weight of 567.53 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-pyrimidin-4-ylurea.

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-pyrimidin-4-ylurea
PubChem CID52919058
Molecular FormulaC27H27F6N5O2
Molecular Weight567.53 g/mol
Exact Mass567.21
IUPAC Name1-[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
SMILESO=C(Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)Nc1ccncn1
InChIInChI=1S/C27H27F6N5O2/c28-26(29,30)25(40,27(31,32)33)21-5-1-20(2-6-21)16-38-13-10-19(11-14-38)15-18-3-7-22(8-4-18)36-24(39)37-23-9-12-34-17-35-23/h1-9,12,17,19,40H,10-11,13-16H2,(H2,34,35,36,37,39)
InChIKeyUMTQXKMSSOTUOD-UHFFFAOYSA-N
XLogP5.89
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[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 with MolForge

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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-pyrimidin-4-ylurea?
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-pyrimidin-4-ylurea (CID 52919058) is 1-[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.
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-pyrimidin-4-ylurea?
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-pyrimidin-4-ylurea is O=C(Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)Nc1ccncn1.
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-pyrimidin-4-ylurea?
The InChIKey is UMTQXKMSSOTUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N5O2/c28-26(29,30)25(40,27(31,32)33)21-5-1-20(2-6-21)16-38-13-10-19(11-14-38)15-18-3-7-22(8-4-18)36-24(39)37-23-9-12-34-17-35-23/h1-9,12,17,19,40H,10-11,13-16H2,(H2,34,35,36,37,39).
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-pyrimidin-4-ylurea?
1-[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 has a molecular weight of 567.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-pyrimidin-4-ylurea is sourced from PubChem (CID 52919058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).