5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide

About 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide (PubChem CID 90758198) has the molecular formula C22H18ClF7N4O5S and a molecular weight of 618.92 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name	5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide
PubChem CID	90758198
Molecular Formula	C22H18ClF7N4O5S
Molecular Weight	618.92 g/mol
Exact Mass	618.06
IUPAC Name	5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide
SMILES	O=C(NC[C@@H](NC(=O)C(F)(F)C(F)F)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F)c1ccc(Cl)s1
InChI	InChI=1S/C22H18ClF7N4O5S/c23-15-4-3-14(40-15)18(37)31-8-13(33-20(38)21(26,27)19(24)25)17(36)32-12-2-1-10(7-11(12)22(28,29)30)34-5-6-39-9-16(34)35/h1-4,7,13,19H,5-6,8-9H2,(H,31,37)(H,32,36)(H,33,38)/t13-/m1/s1
InChIKey	FGPBLMPKLDCLDC-CYBMUJFWSA-N
XLogP	3.54
TPSA	116.84 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.92
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide (CID 90758198) is 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide is O=C(NC[C@@H](NC(=O)C(F)(F)C(F)F)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide?

The InChIKey is FGPBLMPKLDCLDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18ClF7N4O5S/c23-15-4-3-14(40-15)18(37)31-8-13(33-20(38)21(26,27)19(24)25)17(36)32-12-2-1-10(7-11(12)22(28,29)30)34-5-6-39-9-16(34)35/h1-4,7,13,19H,5-6,8-9H2,(H,31,37)(H,32,36)(H,33,38)/t13-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide has a molecular weight of 618.92 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]-2-(2,2,3,3-tetrafluoropropanoylamino)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 90758198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).