N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide

C21H31F2N3O4 — CID 126490841

IUPACN-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
SMILESCCCC1(O)C(C)N(CC(F)F)CCC1(CC(=O)NC(N)=O)c1cc(O)ccc1C
InChIInChI=1S/C21H31F2N3O4/c1-4-7-21(30)14(3)26(12-17(22)23)9-8-20(21,11-18(28)25-19(24)29)16-10-15(27)6-5-13(16)2/h5-6,10,14,17,27,30H,4,7-9,11-12H2,1-3H3,(H3,24,25,28,29)
InChIKeyRULMUXGOSBCYOH-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.41
Rot. Bonds7

About N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide

N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide (PubChem CID 126490841) has the molecular formula C21H31F2N3O4 and a molecular weight of 427.49 g/mol. Its IUPAC name is N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
PubChem CID126490841
Molecular FormulaC21H31F2N3O4
Molecular Weight427.49 g/mol
Exact Mass427.23
IUPAC NameN-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
SMILESCCCC1(O)C(C)N(CC(F)F)CCC1(CC(=O)NC(N)=O)c1cc(O)ccc1C
InChIInChI=1S/C21H31F2N3O4/c1-4-7-21(30)14(3)26(12-17(22)23)9-8-20(21,11-18(28)25-19(24)29)16-10-15(27)6-5-13(16)2/h5-6,10,14,17,27,30H,4,7-9,11-12H2,1-3H3,(H3,24,25,28,29)
InChIKeyRULMUXGOSBCYOH-UHFFFAOYSA-N
XLogP2.41
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-carbamoyl-2-[1-[(4Z)-4-ethenylhepta-4,6-dienyl]-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide;ethane
CID 144643792
N-carbamoyl-2-[(4R)-3-hydroxy-4-(5-methoxy-2-methylphenyl)-1,2-dimethyl-3-propylpiperidin-4-yl]acetamide
CID 126490790
N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
CID 126490733
N-[2-[(4R)-1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]ethyl]formamide
CID 144643880
2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one
CID 123333418
N-(cyclopropylmethyl)-N-(cyclopropylmethylcarbamoyl)-2-[3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
CID 144643819
N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide
CID 144877009
(9aR)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;methanethiol
CID 144643674
(1R,4aR,6S,8aS)-2-(2-fluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 90248535
2-amino-N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]acetamide
CID 72695393
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-5a,6-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 144643576

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide?
The IUPAC name of N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide (CID 126490841) is N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide?
The canonical SMILES for N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide is CCCC1(O)C(C)N(CC(F)F)CCC1(CC(=O)NC(N)=O)c1cc(O)ccc1C.
What is the InChIKey of N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide?
The InChIKey is RULMUXGOSBCYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O4/c1-4-7-21(30)14(3)26(12-17(22)23)9-8-20(21,11-18(28)25-19(24)29)16-10-15(27)6-5-13(16)2/h5-6,10,14,17,27,30H,4,7-9,11-12H2,1-3H3,(H3,24,25,28,29).
What are the key properties of N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide?
N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide has a molecular weight of 427.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide is sourced from PubChem (CID 126490841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).