N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride

C40H47Cl3N4O3 — CID 70100985

IUPACN-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC(=O)N1CCC(CC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C40H45ClN4O3.2ClH/c41-36-16-14-35(15-17-36)40(48)21-27-44(28-22-40)24-8-20-39(33-10-3-1-4-11-33,34-12-5-2-6-13-34)29-31-18-25-45(26-19-31)38(47)43-37(46)32-9-7-23-42-30-32;;/h1-7,9-17,23,30-31,48H,8,18-22,24-29H2,(H,43,46,47);2*1H
InChIKeyHXMFRTJUVLVBQF-UHFFFAOYSA-N
MW738.20 g/mol
LogP8.28
Rot. Bonds10

About N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride

N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride (PubChem CID 70100985) has the molecular formula C40H47Cl3N4O3 and a molecular weight of 738.20 g/mol. Its IUPAC name is N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride
PubChem CID70100985
Molecular FormulaC40H47Cl3N4O3
Molecular Weight738.20 g/mol
Exact Mass736.27
IUPAC NameN-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC(=O)N1CCC(CC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1)c1cccnc1
InChIInChI=1S/C40H45ClN4O3.2ClH/c41-36-16-14-35(15-17-36)40(48)21-27-44(28-22-40)24-8-20-39(33-10-3-1-4-11-33,34-12-5-2-6-13-34)29-31-18-25-45(26-19-31)38(47)43-37(46)32-9-7-23-42-30-32;;/h1-7,9-17,23,30-31,48H,8,18-22,24-29H2,(H,43,46,47);2*1H
InChIKeyHXMFRTJUVLVBQF-UHFFFAOYSA-N
XLogP8.28
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.20
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride (CID 70100985) is N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NC(=O)N1CCC(CC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1)c1cccnc1.
What is the InChIKey of N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride?
The InChIKey is HXMFRTJUVLVBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN4O3.2ClH/c41-36-16-14-35(15-17-36)40(48)21-27-44(28-22-40)24-8-20-39(33-10-3-1-4-11-33,34-12-5-2-6-13-34)29-31-18-25-45(26-19-31)38(47)43-37(46)32-9-7-23-42-30-32;;/h1-7,9-17,23,30-31,48H,8,18-22,24-29H2,(H,43,46,47);2*1H.
What are the key properties of N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride?
N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride has a molecular weight of 738.20 g/mol, XLogP of 8.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]piperidine-1-carbonyl]pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 70100985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).