1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea

C26H23F7N6O3 — CID 44512394

IUPAC1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea
SMILESO=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C26H23F7N6O3/c27-19-13-17(3-6-20(19)36-23(41)37-21-7-8-34-15-35-21)22(40)39-11-9-38(10-12-39)14-16-1-4-18(5-2-16)24(42,25(28,29)30)26(31,32)33/h1-8,13,15,42H,9-12,14H2,(H2,34,35,36,37,41)
InChIKeyAKQHWSBVBAHEGN-UHFFFAOYSA-N
MW600.50 g/mol
LogP4.53
Rot. Bonds6

About 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea

1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea (PubChem CID 44512394) has the molecular formula C26H23F7N6O3 and a molecular weight of 600.50 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea
PubChem CID44512394
Molecular FormulaC26H23F7N6O3
Molecular Weight600.50 g/mol
Exact Mass600.17
IUPAC Name1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea
SMILESO=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C26H23F7N6O3/c27-19-13-17(3-6-20(19)36-23(41)37-21-7-8-34-15-35-21)22(40)39-11-9-38(10-12-39)14-16-1-4-18(5-2-16)24(42,25(28,29)30)26(31,32)33/h1-8,13,15,42H,9-12,14H2,(H2,34,35,36,37,41)
InChIKeyAKQHWSBVBAHEGN-UHFFFAOYSA-N
XLogP4.53
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.50
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea?
The IUPAC name of 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea (CID 44512394) is 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea.
What is the SMILES notation for 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea?
The canonical SMILES for 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea is O=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea?
The InChIKey is AKQHWSBVBAHEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F7N6O3/c27-19-13-17(3-6-20(19)36-23(41)37-21-7-8-34-15-35-21)22(40)39-11-9-38(10-12-39)14-16-1-4-18(5-2-16)24(42,25(28,29)30)26(31,32)33/h1-8,13,15,42H,9-12,14H2,(H2,34,35,36,37,41).
What are the key properties of 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea?
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea has a molecular weight of 600.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea is sourced from PubChem (CID 44512394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).