3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide

C21H29F3N2O3 — CID 134439251

IUPAC3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide
SMILESCOc1cccc(C(O)(C(=O)N(C)C2CC(CC3CCNCC3)C2)C(F)(F)F)c1
InChIInChI=1S/C21H29F3N2O3/c1-26(17-11-15(12-17)10-14-6-8-25-9-7-14)19(27)20(28,21(22,23)24)16-4-3-5-18(13-16)29-2/h3-5,13-15,17,25,28H,6-12H2,1-2H3
InChIKeyNPCIJKCQLFOVBV-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.07
Rot. Bonds6

About 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide

3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide (PubChem CID 134439251) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide
PubChem CID134439251
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide
SMILESCOc1cccc(C(O)(C(=O)N(C)C2CC(CC3CCNCC3)C2)C(F)(F)F)c1
InChIInChI=1S/C21H29F3N2O3/c1-26(17-11-15(12-17)10-14-6-8-25-9-7-14)19(27)20(28,21(22,23)24)16-4-3-5-18(13-16)29-2/h3-5,13-15,17,25,28H,6-12H2,1-2H3
InChIKeyNPCIJKCQLFOVBV-UHFFFAOYSA-N
XLogP3.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methylpropanamide
CID 142324962
(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-(4-piperidin-4-ylbutan-2-yl)propanamide
CID 142321476
N-butan-2-yl-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methylpropanamide
CID 134439236
2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide
CID 134442388
2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide
CID 146316200
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028
[3-(trifluoromethyl)phenyl] 3-piperidin-4-ylpropanoate
CID 117125836
N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
CID 129197274
2-(3-methoxyphenoxy)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119441734
2-methoxy-N,N-dimethyl-6-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]azetidin-1-yl]pyridine-3-carboxamide
CID 137355238
2-(3-methoxyphenyl)sulfanyl-N-methyl-N-piperidin-4-ylacetamide
CID 119444007
2-chloro-N,N-dimethyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]benzamide
CID 142321397

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide (CID 134439251) is 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide is COc1cccc(C(O)(C(=O)N(C)C2CC(CC3CCNCC3)C2)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide?
The InChIKey is NPCIJKCQLFOVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-26(17-11-15(12-17)10-14-6-8-25-9-7-14)19(27)20(28,21(22,23)24)16-4-3-5-18(13-16)29-2/h3-5,13-15,17,25,28H,6-12H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide?
3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide has a molecular weight of 414.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]propanamide is sourced from PubChem (CID 134439251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).