(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C21H27F6N5O4 — CID 165112402

IUPAC(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N(C(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1)[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H27F6N5O4/c1-19(2,3)14(31-18(36)21(25,26)27)17(35)32(12(8-28)6-10-4-5-29-15(10)33)16(34)13-7-11(9-30-13)20(22,23)24/h10-14,30H,4-7,9H2,1-3H3,(H,29,33)(H,31,36)/t10-,11+,12-,13-,14+/m0/s1
InChIKeyPXPFKYBINQAOCO-ZUWCUPBKSA-N
MW527.47 g/mol
LogP1.39
Rot. Bonds6

About (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 165112402) has the molecular formula C21H27F6N5O4 and a molecular weight of 527.47 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID165112402
Molecular FormulaC21H27F6N5O4
Molecular Weight527.47 g/mol
Exact Mass527.20
IUPAC Name(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N(C(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1)[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H27F6N5O4/c1-19(2,3)14(31-18(36)21(25,26)27)17(35)32(12(8-28)6-10-4-5-29-15(10)33)16(34)13-7-11(9-30-13)20(22,23)24/h10-14,30H,4-7,9H2,1-3H3,(H,29,33)(H,31,36)/t10-,11+,12-,13-,14+/m0/s1
InChIKeyPXPFKYBINQAOCO-ZUWCUPBKSA-N
XLogP1.39
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 165112402) is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N(C(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1)[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is PXPFKYBINQAOCO-ZUWCUPBKSA-N. The full InChI is InChI=1S/C21H27F6N5O4/c1-19(2,3)14(31-18(36)21(25,26)27)17(35)32(12(8-28)6-10-4-5-29-15(10)33)16(34)13-7-11(9-30-13)20(22,23)24/h10-14,30H,4-7,9H2,1-3H3,(H,29,33)(H,31,36)/t10-,11+,12-,13-,14+/m0/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 527.47 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-N-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165112402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).