1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea

C29H30F3N7O3 — CID 67985882

IUPAC1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea
SMILESNC(=O)N(CC(F)(F)F)c1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1
InChIInChI=1S/C29H30F3N7O3/c30-29(31,32)17-37(28(33)41)22-3-1-4-23(14-22)38-18-34-24-13-19(6-7-25(24)38)20-15-35-39(16-20)21-8-10-36(11-9-21)27(40)26-5-2-12-42-26/h1,3-4,6-7,13-16,18,21,26H,2,5,8-12,17H2,(H2,33,41)
InChIKeyXWRJMIJCBHLXEK-UHFFFAOYSA-N
MW581.60 g/mol
LogP4.68
Rot. Bonds6

About 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea

1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea (PubChem CID 67985882) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea
PubChem CID67985882
Molecular FormulaC29H30F3N7O3
Molecular Weight581.60 g/mol
Exact Mass581.24
IUPAC Name1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea
SMILESNC(=O)N(CC(F)(F)F)c1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1
InChIInChI=1S/C29H30F3N7O3/c30-29(31,32)17-37(28(33)41)22-3-1-4-23(14-22)38-18-34-24-13-19(6-7-25(24)38)20-15-35-39(16-20)21-8-10-36(11-9-21)27(40)26-5-2-12-42-26/h1,3-4,6-7,13-16,18,21,26H,2,5,8-12,17H2,(H2,33,41)
InChIKeyXWRJMIJCBHLXEK-UHFFFAOYSA-N
XLogP4.68
TPSA111.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea (CID 67985882) is 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea is NC(=O)N(CC(F)(F)F)c1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1.
What is the InChIKey of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is XWRJMIJCBHLXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c30-29(31,32)17-37(28(33)41)22-3-1-4-23(14-22)38-18-34-24-13-19(6-7-25(24)38)20-15-35-39(16-20)21-8-10-36(11-9-21)27(40)26-5-2-12-42-26/h1,3-4,6-7,13-16,18,21,26H,2,5,8-12,17H2,(H2,33,41).
What are the key properties of 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea?
1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 581.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 67985882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).