6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

C22H26F3N3O3S — CID 71696324

IUPAC6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C22H26F3N3O3S/c1-3-15(18-6-7-19(32-18)22(23,24)25)26-20(29)14-11-16(28-9-10-31-12-17(14)28)21(30)27-8-4-5-13(27)2/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,26,29)/t13-,15+/m0/s1
InChIKeySFINZGCAJWKAFX-DZGCQCFKSA-N
MW469.53 g/mol
LogP4.60
Rot. Bonds5

About 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 71696324) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID71696324
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C22H26F3N3O3S/c1-3-15(18-6-7-19(32-18)22(23,24)25)26-20(29)14-11-16(28-9-10-31-12-17(14)28)21(30)27-8-4-5-13(27)2/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,26,29)/t13-,15+/m0/s1
InChIKeySFINZGCAJWKAFX-DZGCQCFKSA-N
XLogP4.60
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The IUPAC name of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (CID 71696324) is 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.
What is the SMILES notation for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The canonical SMILES for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)s1.
What is the InChIKey of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is SFINZGCAJWKAFX-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-3-15(18-6-7-19(32-18)22(23,24)25)26-20(29)14-11-16(28-9-10-31-12-17(14)28)21(30)27-8-4-5-13(27)2/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,26,29)/t13-,15+/m0/s1.
What are the key properties of 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 71696324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).