2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide

C20H25F3N4O — CID 163980777

IUPAC2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESCCc1ccc(N2C[C@@H](C)C[C@@H](NC(=O)C(N)C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C20H25F3N4O/c1-3-13-6-7-16(15-5-4-8-25-17(13)15)27-10-12(2)9-14(11-27)26-19(28)18(24)20(21,22)23/h4-8,12,14,18H,3,9-11,24H2,1-2H3,(H,26,28)/t12-,14+,18?/m0/s1
InChIKeySYEMTAKPQPCATN-CKZVMRIZSA-N
MW394.44 g/mol
LogP3.02
Rot. Bonds4

About 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide

2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 163980777) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
PubChem CID163980777
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESCCc1ccc(N2C[C@@H](C)C[C@@H](NC(=O)C(N)C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C20H25F3N4O/c1-3-13-6-7-16(15-5-4-8-25-17(13)15)27-10-12(2)9-14(11-27)26-19(28)18(24)20(21,22)23/h4-8,12,14,18H,3,9-11,24H2,1-2H3,(H,26,28)/t12-,14+,18?/m0/s1
InChIKeySYEMTAKPQPCATN-CKZVMRIZSA-N
XLogP3.02
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (CID 163980777) is 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is CCc1ccc(N2C[C@@H](C)C[C@@H](NC(=O)C(N)C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is SYEMTAKPQPCATN-CKZVMRIZSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-3-13-6-7-16(15-5-4-8-25-17(13)15)27-10-12(2)9-14(11-27)26-19(28)18(24)20(21,22)23/h4-8,12,14,18H,3,9-11,24H2,1-2H3,(H,26,28)/t12-,14+,18?/m0/s1.
What are the key properties of 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 394.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R,5S)-1-(8-ethylquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 163980777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).