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-(piperazine-1-carbonyl)-2-pyridinyl]urea

C40H52F6N10O5 — CID 87253402

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;1-butyl-3-[5-(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.CCCCNC(=O)Nc1ccc(C(=O)N2CCNCC2)cn1
InChIInChI=1S/C25H29F6N5O3.C15H23N5O2/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;1-2-3-6-17-15(22)19-13-5-4-12(11-18-13)14(21)20-9-7-16-8-10-20/h4-9,15,39H,2-3,10-14,16H2,1H3,(H2,32,33,34,38);4-5,11,16H,2-3,6-10H2,1H3,(H2,17,18,19,22)
InChIKeyNWBMFWDUEHBJQU-UHFFFAOYSA-N
MW866.91 g/mol
LogP5.32
Rot. Bonds13

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-(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;1-butyl-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea (PubChem CID 87253402) has the molecular formula C40H52F6N10O5 and a molecular weight of 866.91 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;1-butyl-3-[5-(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;1-butyl-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea
PubChem CID87253402
Molecular FormulaC40H52F6N10O5
Molecular Weight866.91 g/mol
Exact Mass866.40
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;1-butyl-3-[5-(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.CCCCNC(=O)Nc1ccc(C(=O)N2CCNCC2)cn1
InChIInChI=1S/C25H29F6N5O3.C15H23N5O2/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;1-2-3-6-17-15(22)19-13-5-4-12(11-18-13)14(21)20-9-7-16-8-10-20/h4-9,15,39H,2-3,10-14,16H2,1H3,(H2,32,33,34,38);4-5,11,16H,2-3,6-10H2,1H3,(H2,17,18,19,22)
InChIKeyNWBMFWDUEHBJQU-UHFFFAOYSA-N
XLogP5.32
TPSA184.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.91
LogP ≤ 55.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-(piperazine-1-carbonyl)-2-pyridinyl]urea with MolForge

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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;1-butyl-3-[5-(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;1-butyl-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea (CID 87253402) 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;1-butyl-3-[5-(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;1-butyl-3-[5-(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;1-butyl-3-[5-(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.CCCCNC(=O)Nc1ccc(C(=O)N2CCNCC2)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;1-butyl-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea?
The InChIKey is NWBMFWDUEHBJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N5O3.C15H23N5O2/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;1-2-3-6-17-15(22)19-13-5-4-12(11-18-13)14(21)20-9-7-16-8-10-20/h4-9,15,39H,2-3,10-14,16H2,1H3,(H2,32,33,34,38);4-5,11,16H,2-3,6-10H2,1H3,(H2,17,18,19,22).
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-(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;1-butyl-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea has a molecular weight of 866.91 g/mol, XLogP of 5.32, 13 rotatable bonds, 6 hydrogen bond donors, and 9 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;1-butyl-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea is sourced from PubChem (CID 87253402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).