N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide

C40H44ClFN4O3 — CID 139792705

IUPACN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)C1CCCCN1C(=O)c1ccncc1
InChIInChI=1S/C40H44ClFN4O3/c41-34-14-10-33(11-15-34)40(49)21-27-45(28-22-40)25-6-20-39(31-7-2-1-3-8-31,32-12-16-35(42)17-13-32)29-44-37(47)36-9-4-5-26-46(36)38(48)30-18-23-43-24-19-30/h1-3,7-8,10-19,23-24,36,49H,4-6,9,20-22,25-29H2,(H,44,47)
InChIKeyWOBYTNFVTDACSR-UHFFFAOYSA-N
MW683.27 g/mol
LogP6.74
Rot. Bonds11

About N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide

N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide (PubChem CID 139792705) has the molecular formula C40H44ClFN4O3 and a molecular weight of 683.27 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide
PubChem CID139792705
Molecular FormulaC40H44ClFN4O3
Molecular Weight683.27 g/mol
Exact Mass682.31
IUPAC NameN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)C1CCCCN1C(=O)c1ccncc1
InChIInChI=1S/C40H44ClFN4O3/c41-34-14-10-33(11-15-34)40(49)21-27-45(28-22-40)25-6-20-39(31-7-2-1-3-8-31,32-12-16-35(42)17-13-32)29-44-37(47)36-9-4-5-26-46(36)38(48)30-18-23-43-24-19-30/h1-3,7-8,10-19,23-24,36,49H,4-6,9,20-22,25-29H2,(H,44,47)
InChIKeyWOBYTNFVTDACSR-UHFFFAOYSA-N
XLogP6.74
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.27
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide?
The IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide (CID 139792705) is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccc(F)cc1)C1CCCCN1C(=O)c1ccncc1.
What is the InChIKey of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide?
The InChIKey is WOBYTNFVTDACSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClFN4O3/c41-34-14-10-33(11-15-34)40(49)21-27-45(28-22-40)25-6-20-39(31-7-2-1-3-8-31,32-12-16-35(42)17-13-32)29-44-37(47)36-9-4-5-26-46(36)38(48)30-18-23-43-24-19-30/h1-3,7-8,10-19,23-24,36,49H,4-6,9,20-22,25-29H2,(H,44,47).
What are the key properties of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide?
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide has a molecular weight of 683.27 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 139792705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).