1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C25H31ClF3N3O — CID 126711696

IUPAC1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C25H31ClF3N3O/c1-3-7-18(2)31-14-12-21(13-15-31)32(17-19-8-5-4-6-9-19)24(33)30-23-16-20(25(27,28)29)10-11-22(23)26/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,30,33)
InChIKeyPJWAIFCUFVNLHJ-UHFFFAOYSA-N
MW481.99 g/mol
LogP7.05
Rot. Bonds7

About 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711696) has the molecular formula C25H31ClF3N3O and a molecular weight of 481.99 g/mol. Its IUPAC name is 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711696
Molecular FormulaC25H31ClF3N3O
Molecular Weight481.99 g/mol
Exact Mass481.21
IUPAC Name1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C25H31ClF3N3O/c1-3-7-18(2)31-14-12-21(13-15-31)32(17-19-8-5-4-6-9-19)24(33)30-23-16-20(25(27,28)29)10-11-22(23)26/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,30,33)
InChIKeyPJWAIFCUFVNLHJ-UHFFFAOYSA-N
XLogP7.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711696) is 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is PJWAIFCUFVNLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N3O/c1-3-7-18(2)31-14-12-21(13-15-31)32(17-19-8-5-4-6-9-19)24(33)30-23-16-20(25(27,28)29)10-11-22(23)26/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,30,33).
What are the key properties of 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 481.99 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).