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

C25H29F6N5O3 — CID 86638554

IUPAC1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea
SMILESCCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C25H29F6N5O3/c1-2-3-10-32-22(38)34-20-9-6-18(15-33-20)21(37)36-13-11-35(12-14-36)16-17-4-7-19(8-5-17)23(39,24(26,27)28)25(29,30)31/h4-9,15,39H,2-3,10-14,16H2,1H3,(H2,32,33,34,38)
InChIKeyPXCSEYSGJSQMHK-UHFFFAOYSA-N
MW561.53 g/mol
LogP4.27
Rot. Bonds8

About 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea

1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea (PubChem CID 86638554) has the molecular formula C25H29F6N5O3 and a molecular weight of 561.53 g/mol. Its IUPAC name is 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea
PubChem CID86638554
Molecular FormulaC25H29F6N5O3
Molecular Weight561.53 g/mol
Exact Mass561.22
IUPAC Name1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea
SMILESCCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C25H29F6N5O3/c1-2-3-10-32-22(38)34-20-9-6-18(15-33-20)21(37)36-13-11-35(12-14-36)16-17-4-7-19(8-5-17)23(39,24(26,27)28)25(29,30)31/h4-9,15,39H,2-3,10-14,16H2,1H3,(H2,32,33,34,38)
InChIKeyPXCSEYSGJSQMHK-UHFFFAOYSA-N
XLogP4.27
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea?
The IUPAC name of 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea (CID 86638554) is 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea.
What is the SMILES notation for 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea?
The canonical SMILES for 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea is CCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea?
The InChIKey is PXCSEYSGJSQMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N5O3/c1-2-3-10-32-22(38)34-20-9-6-18(15-33-20)21(37)36-13-11-35(12-14-36)16-17-4-7-19(8-5-17)23(39,24(26,27)28)25(29,30)31/h4-9,15,39H,2-3,10-14,16H2,1H3,(H2,32,33,34,38).
What are the key properties of 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea?
1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea has a molecular weight of 561.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]urea is sourced from PubChem (CID 86638554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).