N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

C39H43ClFN5O3 — CID 139792706

IUPACN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1)C1CCCCN1C(=O)c1cccnc1
InChIInChI=1S/C39H43ClFN5O3/c40-32-14-10-31(11-15-32)39(49)19-25-45(26-20-39)23-6-18-38(35-9-1-3-22-43-35,30-12-16-33(41)17-13-30)28-44-36(47)34-8-2-4-24-46(34)37(48)29-7-5-21-42-27-29/h1,3,5,7,9-17,21-22,27,34,49H,2,4,6,8,18-20,23-26,28H2,(H,44,47)
InChIKeyZIAJQGXUJYYGLH-UHFFFAOYSA-N
MW684.26 g/mol
LogP6.13
Rot. Bonds11

About N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (PubChem CID 139792706) has the molecular formula C39H43ClFN5O3 and a molecular weight of 684.26 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
PubChem CID139792706
Molecular FormulaC39H43ClFN5O3
Molecular Weight684.26 g/mol
Exact Mass683.30
IUPAC NameN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1)C1CCCCN1C(=O)c1cccnc1
InChIInChI=1S/C39H43ClFN5O3/c40-32-14-10-31(11-15-32)39(49)19-25-45(26-20-39)23-6-18-38(35-9-1-3-22-43-35,30-12-16-33(41)17-13-30)28-44-36(47)34-8-2-4-24-46(34)37(48)29-7-5-21-42-27-29/h1,3,5,7,9-17,21-22,27,34,49H,2,4,6,8,18-20,23-26,28H2,(H,44,47)
InChIKeyZIAJQGXUJYYGLH-UHFFFAOYSA-N
XLogP6.13
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.26
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (CID 139792706) is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccccn1)C1CCCCN1C(=O)c1cccnc1.
What is the InChIKey of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The InChIKey is ZIAJQGXUJYYGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClFN5O3/c40-32-14-10-31(11-15-32)39(49)19-25-45(26-20-39)23-6-18-38(35-9-1-3-22-43-35,30-12-16-33(41)17-13-30)28-44-36(47)34-8-2-4-24-46(34)37(48)29-7-5-21-42-27-29/h1,3,5,7,9-17,21-22,27,34,49H,2,4,6,8,18-20,23-26,28H2,(H,44,47).
What are the key properties of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 684.26 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 139792706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).