(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one

C23H34F3N3O — CID 161041639

IUPAC(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCCc1cc(C[C@@H](N)C(=O)N2CCC(C3CCN(C)CC3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H34F3N3O/c1-3-17-14-16(4-5-20(17)23(24,25)26)15-21(27)22(30)29-12-8-19(9-13-29)18-6-10-28(2)11-7-18/h4-5,14,18-19,21H,3,6-13,15,27H2,1-2H3/t21-/m1/s1
InChIKeyQUQZQAYUUIVPTC-OAQYLSRUSA-N
MW425.54 g/mol
LogP3.72
Rot. Bonds5

About (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one

(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 161041639) has the molecular formula C23H34F3N3O and a molecular weight of 425.54 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one
PubChem CID161041639
Molecular FormulaC23H34F3N3O
Molecular Weight425.54 g/mol
Exact Mass425.27
IUPAC Name(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCCc1cc(C[C@@H](N)C(=O)N2CCC(C3CCN(C)CC3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H34F3N3O/c1-3-17-14-16(4-5-20(17)23(24,25)26)15-21(27)22(30)29-12-8-19(9-13-29)18-6-10-28(2)11-7-18/h4-5,14,18-19,21H,3,6-13,15,27H2,1-2H3/t21-/m1/s1
InChIKeyQUQZQAYUUIVPTC-OAQYLSRUSA-N
XLogP3.72
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 160925507
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;trihydrochloride
CID 21060504
(2R)-2-amino-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 23540162
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 69329121
2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 76937313
(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-[4-(methylamino)phenyl]propan-1-one
CID 70065911
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 70065985

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one (CID 161041639) is (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one is CCc1cc(C[C@@H](N)C(=O)N2CCC(C3CCN(C)CC3)CC2)ccc1C(F)(F)F.
What is the InChIKey of (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QUQZQAYUUIVPTC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H34F3N3O/c1-3-17-14-16(4-5-20(17)23(24,25)26)15-21(27)22(30)29-12-8-19(9-13-29)18-6-10-28(2)11-7-18/h4-5,14,18-19,21H,3,6-13,15,27H2,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one?
(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 425.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 161041639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).