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

C40H45ClFN5O3 — CID 139792729

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)NC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C40H45ClFN5O3/c41-34-13-9-33(10-14-34)40(50)20-26-46(27-21-40)23-5-19-39(31-7-2-1-3-8-31,32-11-15-35(42)16-12-32)29-44-38(49)45-36-17-24-47(25-18-36)37(48)30-6-4-22-43-28-30/h1-4,6-16,22,28,36,50H,5,17-21,23-27,29H2,(H2,44,45,49)
InChIKeyCPXBAFCRJUKUPI-UHFFFAOYSA-N
MW698.28 g/mol
LogP6.53
Rot. Bonds11

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea (PubChem CID 139792729) has the molecular formula C40H45ClFN5O3 and a molecular weight of 698.28 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
PubChem CID139792729
Molecular FormulaC40H45ClFN5O3
Molecular Weight698.28 g/mol
Exact Mass697.32
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)NC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C40H45ClFN5O3/c41-34-13-9-33(10-14-34)40(50)20-26-46(27-21-40)23-5-19-39(31-7-2-1-3-8-31,32-11-15-35(42)16-12-32)29-44-38(49)45-36-17-24-47(25-18-36)37(48)30-6-4-22-43-28-30/h1-4,6-16,22,28,36,50H,5,17-21,23-27,29H2,(H2,44,45,49)
InChIKeyCPXBAFCRJUKUPI-UHFFFAOYSA-N
XLogP6.53
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.28
LogP ≤ 56.53
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-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea (CID 139792729) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)NC1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The InChIKey is CPXBAFCRJUKUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClFN5O3/c41-34-13-9-33(10-14-34)40(50)20-26-46(27-21-40)23-5-19-39(31-7-2-1-3-8-31,32-11-15-35(42)16-12-32)29-44-38(49)45-36-17-24-47(25-18-36)37(48)30-6-4-22-43-28-30/h1-4,6-16,22,28,36,50H,5,17-21,23-27,29H2,(H2,44,45,49).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea has a molecular weight of 698.28 g/mol, XLogP of 6.53, 11 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-(pyridine-3-carbonyl)piperidin-4-yl]urea is sourced from PubChem (CID 139792729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).