1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea

C21H24F4N4O3 — CID 171091974

IUPAC1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(=O)N1C[C@@H](CC#N)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C21H24F4N4O3/c1-13(30)28-11-14(6-7-26)8-17(12-28)29(16-3-4-16)20(31)27-10-15-2-5-18(9-19(15)22)32-21(23,24)25/h2,5,9,14,16-17H,3-4,6,8,10-12H2,1H3,(H,27,31)/t14-,17+/m0/s1
InChIKeyYFADZGOFVHDQAL-WMLDXEAASA-N
MW456.44 g/mol
LogP3.55
Rot. Bonds6

About 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea

1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 171091974) has the molecular formula C21H24F4N4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID171091974
Molecular FormulaC21H24F4N4O3
Molecular Weight456.44 g/mol
Exact Mass456.18
IUPAC Name1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(=O)N1C[C@@H](CC#N)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C21H24F4N4O3/c1-13(30)28-11-14(6-7-26)8-17(12-28)29(16-3-4-16)20(31)27-10-15-2-5-18(9-19(15)22)32-21(23,24)25/h2,5,9,14,16-17H,3-4,6,8,10-12H2,1H3,(H,27,31)/t14-,17+/m0/s1
InChIKeyYFADZGOFVHDQAL-WMLDXEAASA-N
XLogP3.55
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea (CID 171091974) is 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea is CC(=O)N1C[C@@H](CC#N)C[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1.
What is the InChIKey of 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is YFADZGOFVHDQAL-WMLDXEAASA-N. The full InChI is InChI=1S/C21H24F4N4O3/c1-13(30)28-11-14(6-7-26)8-17(12-28)29(16-3-4-16)20(31)27-10-15-2-5-18(9-19(15)22)32-21(23,24)25/h2,5,9,14,16-17H,3-4,6,8,10-12H2,1H3,(H,27,31)/t14-,17+/m0/s1.
What are the key properties of 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea?
1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 456.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 171091974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).