N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide

C33H33F3N4O4 — CID 143819829

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
SMILESN#Cc1ccc(NC(=O)C(O)(Cc2cccc(-c3cccc(C(=O)N4CCOCC4)c3)c2)C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C33H33F3N4O4/c34-33(35,36)29-19-28(8-7-26(29)21-37)39-31(42)32(43,27-9-11-38-12-10-27)20-22-3-1-4-23(17-22)24-5-2-6-25(18-24)30(41)40-13-15-44-16-14-40/h1-8,17-19,27,38,43H,9-16,20H2,(H,39,42)
InChIKeyXBNDJBKFGCVSAL-UHFFFAOYSA-N
MW606.65 g/mol
LogP4.63
Rot. Bonds7

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide (PubChem CID 143819829) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
PubChem CID143819829
Molecular FormulaC33H33F3N4O4
Molecular Weight606.65 g/mol
Exact Mass606.25
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
SMILESN#Cc1ccc(NC(=O)C(O)(Cc2cccc(-c3cccc(C(=O)N4CCOCC4)c3)c2)C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C33H33F3N4O4/c34-33(35,36)29-19-28(8-7-26(29)21-37)39-31(42)32(43,27-9-11-38-12-10-27)20-22-3-1-4-23(17-22)24-5-2-6-25(18-24)30(41)40-13-15-44-16-14-40/h1-8,17-19,27,38,43H,9-16,20H2,(H,39,42)
InChIKeyXBNDJBKFGCVSAL-UHFFFAOYSA-N
XLogP4.63
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide
CID 162586611
4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 143819711
2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
CID 143819719
3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
CID 143819686
[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium
CID 143819730
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium
CID 162586625
CID 143819608
CID 143819608
N-[3-(morpholine-4-carbonyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119283240
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide
CID 42640836
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-piperidin-4-ylsulfonylpropanamide;hydrochloride
CID 155285979
methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate
CID 42641278

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide (CID 143819829) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide is N#Cc1ccc(NC(=O)C(O)(Cc2cccc(-c3cccc(C(=O)N4CCOCC4)c3)c2)C2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide?
The InChIKey is XBNDJBKFGCVSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4/c34-33(35,36)29-19-28(8-7-26(29)21-37)39-31(42)32(43,27-9-11-38-12-10-27)20-22-3-1-4-23(17-22)24-5-2-6-25(18-24)30(41)40-13-15-44-16-14-40/h1-8,17-19,27,38,43H,9-16,20H2,(H,39,42).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide has a molecular weight of 606.65 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide is sourced from PubChem (CID 143819829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).