N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide

C19H18F4N4O2S — CID 87183994

IUPACN-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(C(=O)N2C3CC[C@@H](C3)[C@H]2CNC(=O)C(F)(F)F)c(-c2cccc(F)c2)s1
InChIInChI=1S/C19H18F4N4O2S/c20-11-3-1-2-10(6-11)15-14(26-18(24)30-15)16(28)27-12-5-4-9(7-12)13(27)8-25-17(29)19(21,22)23/h1-3,6,9,12-13H,4-5,7-8H2,(H2,24,26)(H,25,29)/t9-,12?,13+/m0/s1
InChIKeySXYGOOJJGKCWET-OBBQPFKBSA-N
MW442.44 g/mol
LogP3.20
Rot. Bonds4

About N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 87183994) has the molecular formula C19H18F4N4O2S and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID87183994
Molecular FormulaC19H18F4N4O2S
Molecular Weight442.44 g/mol
Exact Mass442.11
IUPAC NameN-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(C(=O)N2C3CC[C@@H](C3)[C@H]2CNC(=O)C(F)(F)F)c(-c2cccc(F)c2)s1
InChIInChI=1S/C19H18F4N4O2S/c20-11-3-1-2-10(6-11)15-14(26-18(24)30-15)16(28)27-12-5-4-9(7-12)13(27)8-25-17(29)19(21,22)23/h1-3,6,9,12-13H,4-5,7-8H2,(H2,24,26)(H,25,29)/t9-,12?,13+/m0/s1
InChIKeySXYGOOJJGKCWET-OBBQPFKBSA-N
XLogP3.20
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 87183994) is N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide is Nc1nc(C(=O)N2C3CC[C@@H](C3)[C@H]2CNC(=O)C(F)(F)F)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is SXYGOOJJGKCWET-OBBQPFKBSA-N. The full InChI is InChI=1S/C19H18F4N4O2S/c20-11-3-1-2-10(6-11)15-14(26-18(24)30-15)16(28)27-12-5-4-9(7-12)13(27)8-25-17(29)19(21,22)23/h1-3,6,9,12-13H,4-5,7-8H2,(H2,24,26)(H,25,29)/t9-,12?,13+/m0/s1.
What are the key properties of N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 442.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87183994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).