1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C26H24F7N5O4 — CID 44512211

IUPAC1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)no1
InChIInChI=1S/C26H24F7N5O4/c1-15-12-21(36-42-15)35-23(40)34-20-7-4-17(13-19(20)27)22(39)38-10-8-37(9-11-38)14-16-2-5-18(6-3-16)24(41,25(28,29)30)26(31,32)33/h2-7,12-13,41H,8-11,14H2,1H3,(H2,34,35,36,40)
InChIKeyDVQRXOZFKGGKAP-UHFFFAOYSA-N
MW603.50 g/mol
LogP5.04
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-(5-methyl-1,2-oxazol-3-yl)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-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 44512211) has the molecular formula C26H24F7N5O4 and a molecular weight of 603.50 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-(5-methyl-1,2-oxazol-3-yl)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-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID44512211
Molecular FormulaC26H24F7N5O4
Molecular Weight603.50 g/mol
Exact Mass603.17
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-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)no1
InChIInChI=1S/C26H24F7N5O4/c1-15-12-21(36-42-15)35-23(40)34-20-7-4-17(13-19(20)27)22(39)38-10-8-37(9-11-38)14-16-2-5-18(6-3-16)24(41,25(28,29)30)26(31,32)33/h2-7,12-13,41H,8-11,14H2,1H3,(H2,34,35,36,40)
InChIKeyDVQRXOZFKGGKAP-UHFFFAOYSA-N
XLogP5.04
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 55.04
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-(5-methyl-1,2-oxazol-3-yl)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-(5-methyl-1,2-oxazol-3-yl)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-(5-methyl-1,2-oxazol-3-yl)urea (CID 44512211) 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-(5-methyl-1,2-oxazol-3-yl)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-(5-methyl-1,2-oxazol-3-yl)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-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc4)CC3)cc2F)no1.
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-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is DVQRXOZFKGGKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7N5O4/c1-15-12-21(36-42-15)35-23(40)34-20-7-4-17(13-19(20)27)22(39)38-10-8-37(9-11-38)14-16-2-5-18(6-3-16)24(41,25(28,29)30)26(31,32)33/h2-7,12-13,41H,8-11,14H2,1H3,(H2,34,35,36,40).
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-(5-methyl-1,2-oxazol-3-yl)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-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 603.50 g/mol, XLogP of 5.04, 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-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 44512211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).