1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C20H29F3N2O3 — CID 42215175

IUPAC1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(C(=O)CCC(F)(F)F)C2)cc1OC
InChIInChI=1S/C20H29F3N2O3/c1-24(12-9-15-6-7-17(27-2)18(13-15)28-3)16-5-4-11-25(14-16)19(26)8-10-20(21,22)23/h6-7,13,16H,4-5,8-12,14H2,1-3H3/t16-/m1/s1
InChIKeyYMNRNSCDGQBGTR-MRXNPFEDSA-N
MW402.46 g/mol
LogP3.51
Rot. Bonds8

About 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 42215175) has the molecular formula C20H29F3N2O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID42215175
Molecular FormulaC20H29F3N2O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Name1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(C(=O)CCC(F)(F)F)C2)cc1OC
InChIInChI=1S/C20H29F3N2O3/c1-24(12-9-15-6-7-17(27-2)18(13-15)28-3)16-5-4-11-25(14-16)19(26)8-10-20(21,22)23/h6-7,13,16H,4-5,8-12,14H2,1-3H3/t16-/m1/s1
InChIKeyYMNRNSCDGQBGTR-MRXNPFEDSA-N
XLogP3.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42210650
1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 42384211
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 45245181
[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 42594284
1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 119379360
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396765

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 42215175) is 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)CCC(F)(F)F)C2)cc1OC.
What is the InChIKey of 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is YMNRNSCDGQBGTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29F3N2O3/c1-24(12-9-15-6-7-17(27-2)18(13-15)28-3)16-5-4-11-25(14-16)19(26)8-10-20(21,22)23/h6-7,13,16H,4-5,8-12,14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 402.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 42215175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).