(3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

About (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 176860332) has the molecular formula C22H19F6N3O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID	176860332
Molecular Formula	C22H19F6N3O3
Molecular Weight	487.40 g/mol
Exact Mass	487.13
IUPAC Name	(3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILES	COc1c([C@H]2C(C(=O)Nc3cc(C#N)c(F)cc3N)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChI	InChI=1S/C22H19F6N3O3/c1-9-16(11-4-5-12(23)17(25)18(11)33-3)19(34-21(9,2)22(26,27)28)20(32)31-15-6-10(8-29)13(24)7-14(15)30/h4-7,9,16,19H,30H2,1-3H3,(H,31,32)/t9-,16-,19?,21+/m0/s1
InChIKey	DGCJVLMRRYFEHM-BDDPGEQCSA-N
XLogP	4.64
TPSA	97.37 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.40
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 176860332) is (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2C(C(=O)Nc3cc(C#N)c(F)cc3N)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.

What is the InChIKey of (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is DGCJVLMRRYFEHM-BDDPGEQCSA-N. The full InChI is InChI=1S/C22H19F6N3O3/c1-9-16(11-4-5-12(23)17(25)18(11)33-3)19(34-21(9,2)22(26,27)28)20(32)31-15-6-10(8-29)13(24)7-14(15)30/h4-7,9,16,19H,30H2,1-3H3,(H,31,32)/t9-,16-,19?,21+/m0/s1.

What are the key properties of (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

(3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 487.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-N-(2-amino-5-cyano-4-fluorophenyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 176860332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).