1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea

C22H26BrClN4O2 — CID 167457117

IUPAC1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea
SMILESCC(=O)N1CCC(N(C(=O)Nc2ncc(Cl)cc2Br)c2ccccc2C(C)C)CC1
InChIInChI=1S/C22H26BrClN4O2/c1-14(2)18-6-4-5-7-20(18)28(17-8-10-27(11-9-17)15(3)29)22(30)26-21-19(23)12-16(24)13-25-21/h4-7,12-14,17H,8-11H2,1-3H3,(H,25,26,30)
InChIKeyTYKHHFWQBTUGRF-UHFFFAOYSA-N
MW493.83 g/mol
LogP5.67
Rot. Bonds4

About 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea

1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea (PubChem CID 167457117) has the molecular formula C22H26BrClN4O2 and a molecular weight of 493.83 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea
PubChem CID167457117
Molecular FormulaC22H26BrClN4O2
Molecular Weight493.83 g/mol
Exact Mass492.09
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea
SMILESCC(=O)N1CCC(N(C(=O)Nc2ncc(Cl)cc2Br)c2ccccc2C(C)C)CC1
InChIInChI=1S/C22H26BrClN4O2/c1-14(2)18-6-4-5-7-20(18)28(17-8-10-27(11-9-17)15(3)29)22(30)26-21-19(23)12-16(24)13-25-21/h4-7,12-14,17H,8-11H2,1-3H3,(H,25,26,30)
InChIKeyTYKHHFWQBTUGRF-UHFFFAOYSA-N
XLogP5.67
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea (CID 167457117) is 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea is CC(=O)N1CCC(N(C(=O)Nc2ncc(Cl)cc2Br)c2ccccc2C(C)C)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea?
The InChIKey is TYKHHFWQBTUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN4O2/c1-14(2)18-6-4-5-7-20(18)28(17-8-10-27(11-9-17)15(3)29)22(30)26-21-19(23)12-16(24)13-25-21/h4-7,12-14,17H,8-11H2,1-3H3,(H,25,26,30).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea?
1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea has a molecular weight of 493.83 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167457117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).