(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C24H27F3N4O4 — CID 511098

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc(C(F)(F)F)c3)[C@H]12
InChIInChI=1S/C24H27F3N4O4/c1-13-19-17(31(20(13)32)21(33)14-7-8-14)9-11-30(19)22(34)18-6-3-10-29(18)23(35)28-16-5-2-4-15(12-16)24(25,26)27/h2,4-5,12-14,17-19H,3,6-11H2,1H3,(H,28,35)/t13-,17-,18-,19+/m0/s1
InChIKeyJHPRBMGWYJEVRK-ZQEOTTOMSA-N
MW492.50 g/mol
LogP3.09
Rot. Bonds3

About (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 511098) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID511098
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc(C(F)(F)F)c3)[C@H]12
InChIInChI=1S/C24H27F3N4O4/c1-13-19-17(31(20(13)32)21(33)14-7-8-14)9-11-30(19)22(34)18-6-3-10-29(18)23(35)28-16-5-2-4-15(12-16)24(25,26)27/h2,4-5,12-14,17-19H,3,6-11H2,1H3,(H,28,35)/t13-,17-,18-,19+/m0/s1
InChIKeyJHPRBMGWYJEVRK-ZQEOTTOMSA-N
XLogP3.09
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 511098) is (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc(C(F)(F)F)c3)[C@H]12.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is JHPRBMGWYJEVRK-ZQEOTTOMSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-13-19-17(31(20(13)32)21(33)14-7-8-14)9-11-30(19)22(34)18-6-3-10-29(18)23(35)28-16-5-2-4-15(12-16)24(25,26)27/h2,4-5,12-14,17-19H,3,6-11H2,1H3,(H,28,35)/t13-,17-,18-,19+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 511098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).