N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride

C39H47Cl4N5O3 — CID 139792724

IUPACN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1)C1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C39H44ClN5O3.3ClH/c40-34-12-10-33(11-13-34)39(48)19-27-44(28-20-39)24-6-18-38(32-7-2-1-3-8-32,35-9-4-5-21-42-35)29-43-36(46)30-16-25-45(26-17-30)37(47)31-14-22-41-23-15-31;;;/h1-5,7-15,21-23,30,48H,6,16-20,24-29H2,(H,43,46);3*1H
InChIKeyRPHUBMOGRXLKOR-UHFFFAOYSA-N
MW775.65 g/mol
LogP7.11
Rot. Bonds11

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

N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride (PubChem CID 139792724) has the molecular formula C39H47Cl4N5O3 and a molecular weight of 775.65 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride
PubChem CID139792724
Molecular FormulaC39H47Cl4N5O3
Molecular Weight775.65 g/mol
Exact Mass773.24
IUPAC NameN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1)C1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C39H44ClN5O3.3ClH/c40-34-12-10-33(11-13-34)39(48)19-27-44(28-20-39)24-6-18-38(32-7-2-1-3-8-32,35-9-4-5-21-42-35)29-43-36(46)30-16-25-45(26-17-30)37(47)31-14-22-41-23-15-31;;;/h1-5,7-15,21-23,30,48H,6,16-20,24-29H2,(H,43,46);3*1H
InChIKeyRPHUBMOGRXLKOR-UHFFFAOYSA-N
XLogP7.11
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.65
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 57889158
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 57889291
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 57889979
4-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-pyridinyl]methyl]benzamide
CID 23108754
N-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-4,6-dimethylpyridine-3-carboxamide
CID 25141158
N-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[6-(trifluoromethyl)pyridin-3-yl]ethyl]quinoline-5-carboxamide
CID 58228352
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 139792696
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylpentyl]acetamide
CID 139792700
1-[5-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]urea
CID 139792701
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide
CID 139792703
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)-2-phenylpentyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide
CID 139792705
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride?
The IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride (CID 139792724) is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride.
What is the SMILES notation for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride?
The canonical SMILES for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride is Cl.Cl.Cl.O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1)C1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride?
The InChIKey is RPHUBMOGRXLKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN5O3.3ClH/c40-34-12-10-33(11-13-34)39(48)19-27-44(28-20-39)24-6-18-38(32-7-2-1-3-8-32,35-9-4-5-21-42-35)29-43-36(46)30-16-25-45(26-17-30)37(47)31-14-22-41-23-15-31;;;/h1-5,7-15,21-23,30,48H,6,16-20,24-29H2,(H,43,46);3*1H.
What are the key properties of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride?
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride has a molecular weight of 775.65 g/mol, XLogP of 7.11, 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-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide;trihydrochloride is sourced from PubChem (CID 139792724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).