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

C31H38ClFN4O3 — CID 139792735

IUPAC1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C31H38ClFN4O3/c32-26-10-6-25(7-11-26)31(40)15-20-37(21-16-31)19-3-14-30(28-5-1-2-17-34-28,24-8-12-27(33)13-9-24)23-36-29(39)35-18-4-22-38/h1-2,5-13,17,38,40H,3-4,14-16,18-23H2,(H2,35,36,39)
InChIKeySDYOBHIJYMWVAJ-UHFFFAOYSA-N
MW569.12 g/mol
LogP4.61
Rot. Bonds12

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

1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea (PubChem CID 139792735) has the molecular formula C31H38ClFN4O3 and a molecular weight of 569.12 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea
PubChem CID139792735
Molecular FormulaC31H38ClFN4O3
Molecular Weight569.12 g/mol
Exact Mass568.26
IUPAC Name1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C31H38ClFN4O3/c32-26-10-6-25(7-11-26)31(40)15-20-37(21-16-31)19-3-14-30(28-5-1-2-17-34-28,24-8-12-27(33)13-9-24)23-36-29(39)35-18-4-22-38/h1-2,5-13,17,38,40H,3-4,14-16,18-23H2,(H2,35,36,39)
InChIKeySDYOBHIJYMWVAJ-UHFFFAOYSA-N
XLogP4.61
TPSA97.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.12
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(3-hydroxypropyl)urea?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea (CID 139792735) is 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea is O=C(NCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea?
The InChIKey is SDYOBHIJYMWVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN4O3/c32-26-10-6-25(7-11-26)31(40)15-20-37(21-16-31)19-3-14-30(28-5-1-2-17-34-28,24-8-12-27(33)13-9-24)23-36-29(39)35-18-4-22-38/h1-2,5-13,17,38,40H,3-4,14-16,18-23H2,(H2,35,36,39).
What are the key properties of 1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea?
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea has a molecular weight of 569.12 g/mol, XLogP of 4.61, 12 rotatable bonds, 4 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-pyridin-2-ylpentyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 139792735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).