1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea

C28H34F2N4O4 — CID 46103376

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea
SMILESO=C(Nc1ccccc1OC(F)F)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C28H34F2N4O4/c29-27(30)38-24-12-6-5-11-22(24)31-28(37)32-23(19-20-9-3-1-4-10-20)26(36)34-17-13-21(14-18-34)25(35)33-15-7-2-8-16-33/h1,3-6,9-12,21,23,27H,2,7-8,13-19H2,(H2,31,32,37)/t23-/m1/s1
InChIKeyJXMHIOHLCJGHRL-HSZRJFAPSA-N
MW528.60 g/mol
LogP4.27
Rot. Bonds8

About 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea

1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea (PubChem CID 46103376) has the molecular formula C28H34F2N4O4 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea
PubChem CID46103376
Molecular FormulaC28H34F2N4O4
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea
SMILESO=C(Nc1ccccc1OC(F)F)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C28H34F2N4O4/c29-27(30)38-24-12-6-5-11-22(24)31-28(37)32-23(19-20-9-3-1-4-10-20)26(36)34-17-13-21(14-18-34)25(35)33-15-7-2-8-16-33/h1,3-6,9-12,21,23,27H,2,7-8,13-19H2,(H2,31,32,37)/t23-/m1/s1
InChIKeyJXMHIOHLCJGHRL-HSZRJFAPSA-N
XLogP4.27
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea (CID 46103376) is 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea is O=C(Nc1ccccc1OC(F)F)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea?
The InChIKey is JXMHIOHLCJGHRL-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34F2N4O4/c29-27(30)38-24-12-6-5-11-22(24)31-28(37)32-23(19-20-9-3-1-4-10-20)26(36)34-17-13-21(14-18-34)25(35)33-15-7-2-8-16-33/h1,3-6,9-12,21,23,27H,2,7-8,13-19H2,(H2,31,32,37)/t23-/m1/s1.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea?
1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea has a molecular weight of 528.60 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[(2R)-1-oxo-3-phenyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]urea is sourced from PubChem (CID 46103376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).