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

C41H47ClFN5O3 — CID 139792701

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)NC1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C41H47ClFN5O3/c42-35-13-9-34(10-14-35)41(51)20-26-47(27-21-41)23-5-19-40(32-7-2-1-3-8-32,33-11-15-36(43)16-12-33)30-45-39(50)46-37-17-24-48(25-18-37)38(49)28-31-6-4-22-44-29-31/h1-4,6-16,22,29,37,51H,5,17-21,23-28,30H2,(H2,45,46,50)
InChIKeyCJZOWLLFYRBALH-UHFFFAOYSA-N
MW712.31 g/mol
LogP6.46
Rot. Bonds12

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea (PubChem CID 139792701) has the molecular formula C41H47ClFN5O3 and a molecular weight of 712.31 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea
PubChem CID139792701
Molecular FormulaC41H47ClFN5O3
Molecular Weight712.31 g/mol
Exact Mass711.34
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)NC1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C41H47ClFN5O3/c42-35-13-9-34(10-14-35)41(51)20-26-47(27-21-41)23-5-19-40(32-7-2-1-3-8-32,33-11-15-36(43)16-12-33)30-45-39(50)46-37-17-24-48(25-18-37)38(49)28-31-6-4-22-44-29-31/h1-4,6-16,22,29,37,51H,5,17-21,23-28,30H2,(H2,45,46,50)
InChIKeyCJZOWLLFYRBALH-UHFFFAOYSA-N
XLogP6.46
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.31
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea (CID 139792701) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)NC1CCN(C(=O)Cc2cccnc2)CC1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea?
The InChIKey is CJZOWLLFYRBALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClFN5O3/c42-35-13-9-34(10-14-35)41(51)20-26-47(27-21-41)23-5-19-40(32-7-2-1-3-8-32,33-11-15-36(43)16-12-33)30-45-39(50)46-37-17-24-48(25-18-37)38(49)28-31-6-4-22-44-29-31/h1-4,6-16,22,29,37,51H,5,17-21,23-28,30H2,(H2,45,46,50).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea has a molecular weight of 712.31 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea is sourced from PubChem (CID 139792701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).