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

C28H23F10N5O3 — CID 44512210

IUPAC1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C28H23F10N5O3/c29-20-13-17(3-6-21(20)41-24(45)40-19-7-8-39-22(14-19)26(30,31)32)23(44)43-11-9-42(10-12-43)15-16-1-4-18(5-2-16)25(46,27(33,34)35)28(36,37)38/h1-8,13-14,46H,9-12,15H2,(H2,39,40,41,45)
InChIKeyYKTMFDXZDJCDKG-UHFFFAOYSA-N
MW667.50 g/mol
LogP6.15
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-[2-(trifluoromethyl)-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-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 44512210) has the molecular formula C28H23F10N5O3 and a molecular weight of 667.50 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-[2-(trifluoromethyl)-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-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID44512210
Molecular FormulaC28H23F10N5O3
Molecular Weight667.50 g/mol
Exact Mass667.16
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-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C28H23F10N5O3/c29-20-13-17(3-6-21(20)41-24(45)40-19-7-8-39-22(14-19)26(30,31)32)23(44)43-11-9-42(10-12-43)15-16-1-4-18(5-2-16)25(46,27(33,34)35)28(36,37)38/h1-8,13-14,46H,9-12,15H2,(H2,39,40,41,45)
InChIKeyYKTMFDXZDJCDKG-UHFFFAOYSA-N
XLogP6.15
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.50
LogP ≤ 56.15
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-[2-(trifluoromethyl)-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-[2-(trifluoromethyl)-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-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 44512210) 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-[2-(trifluoromethyl)-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-[2-(trifluoromethyl)-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-[2-(trifluoromethyl)-4-pyridinyl]urea is O=C(Nc1ccnc(C(F)(F)F)c1)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-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is YKTMFDXZDJCDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F10N5O3/c29-20-13-17(3-6-21(20)41-24(45)40-19-7-8-39-22(14-19)26(30,31)32)23(44)43-11-9-42(10-12-43)15-16-1-4-18(5-2-16)25(46,27(33,34)35)28(36,37)38/h1-8,13-14,46H,9-12,15H2,(H2,39,40,41,45).
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-[2-(trifluoromethyl)-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-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 667.50 g/mol, XLogP of 6.15, 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-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 44512210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).