1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea

C24H30F3N3O — CID 126711318

IUPAC1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C24H30F3N3O/c1-3-7-17(2)29-12-10-20(11-13-29)30(16-18-8-5-4-6-9-18)24(31)28-19-14-21(25)23(27)22(26)15-19/h4-6,8-9,14-15,17,20H,3,7,10-13,16H2,1-2H3,(H,28,31)
InChIKeyQEBDNBFCJBJTKR-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.79
Rot. Bonds7

About 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea (PubChem CID 126711318) has the molecular formula C24H30F3N3O and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
PubChem CID126711318
Molecular FormulaC24H30F3N3O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C24H30F3N3O/c1-3-7-17(2)29-12-10-20(11-13-29)30(16-18-8-5-4-6-9-18)24(31)28-19-14-21(25)23(27)22(26)15-19/h4-6,8-9,14-15,17,20H,3,7,10-13,16H2,1-2H3,(H,28,31)
InChIKeyQEBDNBFCJBJTKR-UHFFFAOYSA-N
XLogP5.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea (CID 126711318) is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is QEBDNBFCJBJTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O/c1-3-7-17(2)29-12-10-20(11-13-29)30(16-18-8-5-4-6-9-18)24(31)28-19-14-21(25)23(27)22(26)15-19/h4-6,8-9,14-15,17,20H,3,7,10-13,16H2,1-2H3,(H,28,31).
What are the key properties of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea?
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 433.52 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 126711318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).