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

C27H23F8N5O3 — CID 44512212

IUPAC1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(3-fluoro-4-pyridinyl)urea
SMILESO=C(Nc1ccncc1F)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C27H23F8N5O3/c28-19-13-17(3-6-21(19)37-24(42)38-22-7-8-36-14-20(22)29)23(41)40-11-9-39(10-12-40)15-16-1-4-18(5-2-16)25(43,26(30,31)32)27(33,34)35/h1-8,13-14,43H,9-12,15H2,(H2,36,37,38,42)
InChIKeyUPIBFRGQOAXEFM-UHFFFAOYSA-N
MW617.50 g/mol
LogP5.27
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-(3-fluoro-4-pyridinyl)urea

1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(3-fluoro-4-pyridinyl)urea (PubChem CID 44512212) has the molecular formula C27H23F8N5O3 and a molecular weight of 617.50 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-(3-fluoro-4-pyridinyl)urea.

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-(3-fluoro-4-pyridinyl)urea
PubChem CID44512212
Molecular FormulaC27H23F8N5O3
Molecular Weight617.50 g/mol
Exact Mass617.17
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-(3-fluoro-4-pyridinyl)urea
SMILESO=C(Nc1ccncc1F)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C27H23F8N5O3/c28-19-13-17(3-6-21(19)37-24(42)38-22-7-8-36-14-20(22)29)23(41)40-11-9-39(10-12-40)15-16-1-4-18(5-2-16)25(43,26(30,31)32)27(33,34)35/h1-8,13-14,43H,9-12,15H2,(H2,36,37,38,42)
InChIKeyUPIBFRGQOAXEFM-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-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(3-fluoro-4-pyridinyl)urea 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-(3-fluoro-4-pyridinyl)urea?
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-(3-fluoro-4-pyridinyl)urea (CID 44512212) 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-(3-fluoro-4-pyridinyl)urea.
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-(3-fluoro-4-pyridinyl)urea?
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-(3-fluoro-4-pyridinyl)urea is O=C(Nc1ccncc1F)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-(3-fluoro-4-pyridinyl)urea?
The InChIKey is UPIBFRGQOAXEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F8N5O3/c28-19-13-17(3-6-21(19)37-24(42)38-22-7-8-36-14-20(22)29)23(41)40-11-9-39(10-12-40)15-16-1-4-18(5-2-16)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-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(3-fluoro-4-pyridinyl)urea?
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(3-fluoro-4-pyridinyl)urea 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-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(3-fluoro-4-pyridinyl)urea is sourced from PubChem (CID 44512212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).