3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C26H34F3N5O4 — CID 167424965

IUPAC3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C26H34F3N5O4/c1-24(2,3)19(33-23(38)26(27,28)29)21(36)34-12-17-13-6-7-14(9-13)18(17)25(34,22(31)37)16(11-30)10-15-5-4-8-32-20(15)35/h6-7,13-19H,4-5,8-10,12H2,1-3H3,(H2,31,37)(H,32,35)(H,33,38)/t13?,14?,15-,16+,17?,18?,19+,25?/m0/s1
InChIKeyXLNHDYDHGKSFJJ-UCLLTFPASA-N
MW537.58 g/mol
LogP1.64
Rot. Bonds6

About 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424965) has the molecular formula C26H34F3N5O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID167424965
Molecular FormulaC26H34F3N5O4
Molecular Weight537.58 g/mol
Exact Mass537.26
IUPAC Name3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C26H34F3N5O4/c1-24(2,3)19(33-23(38)26(27,28)29)21(36)34-12-17-13-6-7-14(9-13)18(17)25(34,22(31)37)16(11-30)10-15-5-4-8-32-20(15)35/h6-7,13-19H,4-5,8-10,12H2,1-3H3,(H2,31,37)(H,32,35)(H,33,38)/t13?,14?,15-,16+,17?,18?,19+,25?/m0/s1
InChIKeyXLNHDYDHGKSFJJ-UCLLTFPASA-N
XLogP1.64
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424965) is 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1(C(N)=O)[C@@H](C#N)C[C@@H]1CCCNC1=O.
What is the InChIKey of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is XLNHDYDHGKSFJJ-UCLLTFPASA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-24(2,3)19(33-23(38)26(27,28)29)21(36)34-12-17-13-6-7-14(9-13)18(17)25(34,22(31)37)16(11-30)10-15-5-4-8-32-20(15)35/h6-7,13-19H,4-5,8-10,12H2,1-3H3,(H2,31,37)(H,32,35)(H,33,38)/t13?,14?,15-,16+,17?,18?,19+,25?/m0/s1.
What are the key properties of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).