1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea

C27H23F8N5O3 — CID 59175856

IUPAC1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1c(F)cc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C27H23F8N5O3/c28-20-13-17(14-21(29)22(20)38-24(42)37-19-5-7-36-8-6-19)23(41)40-11-9-39(10-12-40)15-16-1-3-18(4-2-16)25(43,26(30,31)32)27(33,34)35/h1-8,13-14,43H,9-12,15H2,(H2,36,37,38,42)
InChIKeyNJHVQKZRDUGGIV-UHFFFAOYSA-N
MW617.50 g/mol
LogP5.27
Rot. Bonds6

About 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea

1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea (PubChem CID 59175856) has the molecular formula C27H23F8N5O3 and a molecular weight of 617.50 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea
PubChem CID59175856
Molecular FormulaC27H23F8N5O3
Molecular Weight617.50 g/mol
Exact Mass617.17
IUPAC Name1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1c(F)cc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C27H23F8N5O3/c28-20-13-17(14-21(29)22(20)38-24(42)37-19-5-7-36-8-6-19)23(41)40-11-9-39(10-12-40)15-16-1-3-18(4-2-16)25(43,26(30,31)32)27(33,34)35/h1-8,13-14,43H,9-12,15H2,(H2,36,37,38,42)
InChIKeyNJHVQKZRDUGGIV-UHFFFAOYSA-N
XLogP5.27
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea (CID 59175856) is 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1c(F)cc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.
What is the InChIKey of 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is NJHVQKZRDUGGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F8N5O3/c28-20-13-17(14-21(29)22(20)38-24(42)37-19-5-7-36-8-6-19)23(41)40-11-9-39(10-12-40)15-16-1-3-18(4-2-16)25(43,26(30,31)32)27(33,34)35/h1-8,13-14,43H,9-12,15H2,(H2,36,37,38,42).
What are the key properties of 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea?
1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 617.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 59175856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).