1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C26H31F3N4O — CID 126711265

IUPAC1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H31F3N4O/c1-3-7-19(2)32-14-12-23(13-15-32)33(18-20-8-5-4-6-9-20)25(34)31-22-11-10-21(17-30)24(16-22)26(27,28)29/h4-6,8-11,16,19,23H,3,7,12-15,18H2,1-2H3,(H,31,34)
InChIKeyKNXFGMRPYKWMTO-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.26
Rot. Bonds7

About 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711265) has the molecular formula C26H31F3N4O and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711265
Molecular FormulaC26H31F3N4O
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H31F3N4O/c1-3-7-19(2)32-14-12-23(13-15-32)33(18-20-8-5-4-6-9-20)25(34)31-22-11-10-21(17-30)24(16-22)26(27,28)29/h4-6,8-11,16,19,23H,3,7,12-15,18H2,1-2H3,(H,31,34)
InChIKeyKNXFGMRPYKWMTO-UHFFFAOYSA-N
XLogP6.26
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711265) is 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is KNXFGMRPYKWMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O/c1-3-7-19(2)32-14-12-23(13-15-32)33(18-20-8-5-4-6-9-20)25(34)31-22-11-10-21(17-30)24(16-22)26(27,28)29/h4-6,8-11,16,19,23H,3,7,12-15,18H2,1-2H3,(H,31,34).
What are the key properties of 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 472.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).