1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea

C40H46ClFN6O3 — CID 139792712

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1)NC1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C40H46ClFN6O3/c41-33-9-5-32(6-10-33)40(51)18-26-47(27-19-40)23-3-17-39(36-4-1-2-20-44-36,31-7-11-34(42)12-8-31)29-45-38(50)46-35-15-24-48(25-16-35)37(49)28-30-13-21-43-22-14-30/h1-2,4-14,20-22,35,51H,3,15-19,23-29H2,(H2,45,46,50)
InChIKeyYBCAHSHNFMIICO-UHFFFAOYSA-N
MW713.30 g/mol
LogP5.85
Rot. Bonds12

About 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea (PubChem CID 139792712) has the molecular formula C40H46ClFN6O3 and a molecular weight of 713.30 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea
PubChem CID139792712
Molecular FormulaC40H46ClFN6O3
Molecular Weight713.30 g/mol
Exact Mass712.33
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1)NC1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C40H46ClFN6O3/c41-33-9-5-32(6-10-33)40(51)18-26-47(27-19-40)23-3-17-39(36-4-1-2-20-44-36,31-7-11-34(42)12-8-31)29-45-38(50)46-35-15-24-48(25-16-35)37(49)28-30-13-21-43-22-14-30/h1-2,4-14,20-22,35,51H,3,15-19,23-29H2,(H2,45,46,50)
InChIKeyYBCAHSHNFMIICO-UHFFFAOYSA-N
XLogP5.85
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.30
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea (CID 139792712) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1)NC1CCN(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea?
The InChIKey is YBCAHSHNFMIICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClFN6O3/c41-33-9-5-32(6-10-33)40(51)18-26-47(27-19-40)23-3-17-39(36-4-1-2-20-44-36,31-7-11-34(42)12-8-31)29-45-38(50)46-35-15-24-48(25-16-35)37(49)28-30-13-21-43-22-14-30/h1-2,4-14,20-22,35,51H,3,15-19,23-29H2,(H2,45,46,50).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea has a molecular weight of 713.30 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]urea is sourced from PubChem (CID 139792712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).