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

C40H50F6N10O5 — CID 87253403

IUPAC1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea
SMILESCCCCN(C(=O)Nc1ccc(C(=O)N2CCNCC2)cn1)N(CCCC)C(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C40H50F6N10O5/c1-3-5-17-55(36(59)50-32-13-9-29(25-48-32)34(57)53-19-15-47-16-20-53)56(18-6-4-2)37(60)51-33-14-10-30(26-49-33)35(58)54-23-21-52(22-24-54)27-28-7-11-31(12-8-28)38(61,39(41,42)43)40(44,45)46/h7-14,25-26,47,61H,3-6,15-24,27H2,1-2H3,(H,48,50,59)(H,49,51,60)
InChIKeyAXJWMWBTAHUMCL-UHFFFAOYSA-N
MW864.89 g/mol
LogP5.68
Rot. Bonds13

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

1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea (PubChem CID 87253403) has the molecular formula C40H50F6N10O5 and a molecular weight of 864.89 g/mol. Its IUPAC name is 1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea
PubChem CID87253403
Molecular FormulaC40H50F6N10O5
Molecular Weight864.89 g/mol
Exact Mass864.39
IUPAC Name1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea
SMILESCCCCN(C(=O)Nc1ccc(C(=O)N2CCNCC2)cn1)N(CCCC)C(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C40H50F6N10O5/c1-3-5-17-55(36(59)50-32-13-9-29(25-48-32)34(57)53-19-15-47-16-20-53)56(18-6-4-2)37(60)51-33-14-10-30(26-49-33)35(58)54-23-21-52(22-24-54)27-28-7-11-31(12-8-28)38(61,39(41,42)43)40(44,45)46/h7-14,25-26,47,61H,3-6,15-24,27H2,1-2H3,(H,48,50,59)(H,49,51,60)
InChIKeyAXJWMWBTAHUMCL-UHFFFAOYSA-N
XLogP5.68
TPSA166.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.89
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-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-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea?
The IUPAC name of 1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea (CID 87253403) is 1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea?
The canonical SMILES for 1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea is CCCCN(C(=O)Nc1ccc(C(=O)N2CCNCC2)cn1)N(CCCC)C(=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-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea?
The InChIKey is AXJWMWBTAHUMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F6N10O5/c1-3-5-17-55(36(59)50-32-13-9-29(25-48-32)34(57)53-19-15-47-16-20-53)56(18-6-4-2)37(60)51-33-14-10-30(26-49-33)35(58)54-23-21-52(22-24-54)27-28-7-11-31(12-8-28)38(61,39(41,42)43)40(44,45)46/h7-14,25-26,47,61H,3-6,15-24,27H2,1-2H3,(H,48,50,59)(H,49,51,60).
What are the key properties of 1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea?
1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea has a molecular weight of 864.89 g/mol, XLogP of 5.68, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea is sourced from PubChem (CID 87253403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).