N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

C27H29Cl2F3N4O4 — CID 68928842

IUPACN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H29Cl2F3N4O4/c1-34(26(40)22-5-3-18(13-33-22)27(30,31)32)23-8-11-36(14-19(23)17-2-4-20(28)21(29)12-17)25(39)16-6-9-35(10-7-16)24(38)15-37/h2-5,12-13,16,19,23,37H,6-11,14-15H2,1H3/t19-,23+/m0/s1
InChIKeyXAZRLGKDSDARME-WMZHIEFXSA-N
MW601.45 g/mol
LogP4.09
Rot. Bonds5

About N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 68928842) has the molecular formula C27H29Cl2F3N4O4 and a molecular weight of 601.45 g/mol. Its IUPAC name is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID68928842
Molecular FormulaC27H29Cl2F3N4O4
Molecular Weight601.45 g/mol
Exact Mass600.15
IUPAC NameN-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H29Cl2F3N4O4/c1-34(26(40)22-5-3-18(13-33-22)27(30,31)32)23-8-11-36(14-19(23)17-2-4-20(28)21(29)12-17)25(39)16-6-9-35(10-7-16)24(38)15-37/h2-5,12-13,16,19,23,37H,6-11,14-15H2,1H3/t19-,23+/m0/s1
InChIKeyXAZRLGKDSDARME-WMZHIEFXSA-N
XLogP4.09
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide
CID 68932301
US11014963, Example 59
CID 137365848
picolinoyl-Phe(3,4-diCl)-Phg-Val-CF3
CID 156395623
US11014963, Example 51
CID 162369458
N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
CID 44545735
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-6-pyridin-2-ylhexane-1,6-dione
CID 46209296
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-7-[(3R)-4-hydroxy-3-methylbutyl]-8-oxo-1,7-naphthyridine-6-carboxamide
CID 57203075
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
CID 58009230
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 59265917
4-trifluoromethyl-pyridine-2-carboxylic acid {(3RS,4SR)-4-(3,4-dichloro-phenyl)-1-[1-(1-methyl-cyclopropanecarbonyl)-piperidine-4-carbonyl]-pyrrolidin-3-yl}-methyl-amide
CID 67025696
(3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68929196
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 68930171

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 68928842) is N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide is CN(C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XAZRLGKDSDARME-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H29Cl2F3N4O4/c1-34(26(40)22-5-3-18(13-33-22)27(30,31)32)23-8-11-36(14-19(23)17-2-4-20(28)21(29)12-17)25(39)16-6-9-35(10-7-16)24(38)15-37/h2-5,12-13,16,19,23,37H,6-11,14-15H2,1H3/t19-,23+/m0/s1.
What are the key properties of N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 601.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 68928842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).