(2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide

C18H18F4N6O — CID 129251177

IUPAC(2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@@H]1CNC[C@](NC(=O)[C@@H](N)C(F)(F)F)(c2c(F)cc(C#N)c3nccnc23)C1
InChIInChI=1S/C18H18F4N6O/c1-9-5-17(8-25-7-9,28-16(29)15(24)18(20,21)22)12-11(19)4-10(6-23)13-14(12)27-3-2-26-13/h2-4,9,15,25H,5,7-8,24H2,1H3,(H,28,29)/t9-,15+,17-/m0/s1
InChIKeyRCBBWUKPJZPIMC-UMPCLBKJSA-N
MW410.38 g/mol
LogP1.47
Rot. Bonds3

About (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide

(2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 129251177) has the molecular formula C18H18F4N6O and a molecular weight of 410.38 g/mol. Its IUPAC name is (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
PubChem CID129251177
Molecular FormulaC18H18F4N6O
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name(2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@@H]1CNC[C@](NC(=O)[C@@H](N)C(F)(F)F)(c2c(F)cc(C#N)c3nccnc23)C1
InChIInChI=1S/C18H18F4N6O/c1-9-5-17(8-25-7-9,28-16(29)15(24)18(20,21)22)12-11(19)4-10(6-23)13-14(12)27-3-2-26-13/h2-4,9,15,25H,5,7-8,24H2,1H3,(H,28,29)/t9-,15+,17-/m0/s1
InChIKeyRCBBWUKPJZPIMC-UMPCLBKJSA-N
XLogP1.47
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (CID 129251177) is (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is C[C@@H]1CNC[C@](NC(=O)[C@@H](N)C(F)(F)F)(c2c(F)cc(C#N)c3nccnc23)C1.
What is the InChIKey of (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is RCBBWUKPJZPIMC-UMPCLBKJSA-N. The full InChI is InChI=1S/C18H18F4N6O/c1-9-5-17(8-25-7-9,28-16(29)15(24)18(20,21)22)12-11(19)4-10(6-23)13-14(12)27-3-2-26-13/h2-4,9,15,25H,5,7-8,24H2,1H3,(H,28,29)/t9-,15+,17-/m0/s1.
What are the key properties of (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
(2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 410.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(3R,5S)-3-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 129251177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).