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

C19H24F3N5O2 — CID 166776913

IUPAC2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)O)c3ncccc23)C1
InChIInChI=1S/C19H24F3N5O2/c1-10-7-11(26-18(29)16(23)19(20,21)22)9-27(8-10)14-5-4-13(17(24)28)15-12(14)3-2-6-25-15/h2-6,10-11,16-17,28H,7-9,23-24H2,1H3,(H,26,29)/t10-,11+,16?,17?/m0/s1
InChIKeyZNJLMTQQLXELEE-VIKKWZGBSA-N
MW411.43 g/mol
LogP1.40
Rot. Bonds4

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

2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 166776913) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
PubChem CID166776913
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC Name2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)O)c3ncccc23)C1
InChIInChI=1S/C19H24F3N5O2/c1-10-7-11(26-18(29)16(23)19(20,21)22)9-27(8-10)14-5-4-13(17(24)28)15-12(14)3-2-6-25-15/h2-6,10-11,16-17,28H,7-9,23-24H2,1H3,(H,26,29)/t10-,11+,16?,17?/m0/s1
InChIKeyZNJLMTQQLXELEE-VIKKWZGBSA-N
XLogP1.40
TPSA117.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (CID 166776913) is 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)O)c3ncccc23)C1.
What is the InChIKey of 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is ZNJLMTQQLXELEE-VIKKWZGBSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c1-10-7-11(26-18(29)16(23)19(20,21)22)9-27(8-10)14-5-4-13(17(24)28)15-12(14)3-2-6-25-15/h2-6,10-11,16-17,28H,7-9,23-24H2,1H3,(H,26,29)/t10-,11+,16?,17?/m0/s1.
What are the key properties of 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 411.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 166776913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).