N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

C21H16F4N2O3S — CID 53318212

IUPACN-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESNC(=O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1
InChIInChI=1S/C21H16F4N2O3S/c22-19-15(12-6-8-14(9-7-12)30-21(23,24)25)10-17(31-19)20(29)27-16(11-18(26)28)13-4-2-1-3-5-13/h1-10,16H,11H2,(H2,26,28)(H,27,29)/t16-/m1/s1
InChIKeyCWBWNBWJSLNHOL-MRXNPFEDSA-N
MW452.43 g/mol
LogP4.80
Rot. Bonds7

About N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 53318212) has the molecular formula C21H16F4N2O3S and a molecular weight of 452.43 g/mol. Its IUPAC name is N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
PubChem CID53318212
Molecular FormulaC21H16F4N2O3S
Molecular Weight452.43 g/mol
Exact Mass452.08
IUPAC NameN-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESNC(=O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1
InChIInChI=1S/C21H16F4N2O3S/c22-19-15(12-6-8-14(9-7-12)30-21(23,24)25)10-17(31-19)20(29)27-16(11-18(26)28)13-4-2-1-3-5-13/h1-10,16H,11H2,(H2,26,28)(H,27,29)/t16-/m1/s1
InChIKeyCWBWNBWJSLNHOL-MRXNPFEDSA-N
XLogP4.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (CID 53318212) is N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is NC(=O)C[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1)c1ccccc1.
What is the InChIKey of N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is CWBWNBWJSLNHOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H16F4N2O3S/c22-19-15(12-6-8-14(9-7-12)30-21(23,24)25)10-17(31-19)20(29)27-16(11-18(26)28)13-4-2-1-3-5-13/h1-10,16H,11H2,(H2,26,28)(H,27,29)/t16-/m1/s1.
What are the key properties of N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-4-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 53318212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).