N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide

C25H34F3N5O4 — CID 172675529

IUPACN-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C#N)CCC(=O)NCCC/C=C/CCC[C@H](NC(=O)C(F)(F)F)C(=O)N3C[C@@H]21
InChIInChI=1S/C25H34F3N5O4/c1-24(2)16-14-33-20(19(16)24)21(35)31-15(13-29)10-11-18(34)30-12-8-6-4-3-5-7-9-17(22(33)36)32-23(37)25(26,27)28/h3-4,15-17,19-20H,5-12,14H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)/b4-3+/t15-,16-,17-,19-,20-/m0/s1
InChIKeyKNQIPFWJUIHMDV-FXTNRTBESA-N
MW525.57 g/mol
LogP1.94
Rot. Bonds1

About N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide

N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 172675529) has the molecular formula C25H34F3N5O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
PubChem CID172675529
Molecular FormulaC25H34F3N5O4
Molecular Weight525.57 g/mol
Exact Mass525.26
IUPAC NameN-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C#N)CCC(=O)NCCC/C=C/CCC[C@H](NC(=O)C(F)(F)F)C(=O)N3C[C@@H]21
InChIInChI=1S/C25H34F3N5O4/c1-24(2)16-14-33-20(19(16)24)21(35)31-15(13-29)10-11-18(34)30-12-8-6-4-3-5-7-9-17(22(33)36)32-23(37)25(26,27)28/h3-4,15-17,19-20H,5-12,14H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)/b4-3+/t15-,16-,17-,19-,20-/m0/s1
InChIKeyKNQIPFWJUIHMDV-FXTNRTBESA-N
XLogP1.94
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide (CID 172675529) is N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide is CC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C#N)CCC(=O)NCCC/C=C/CCC[C@H](NC(=O)C(F)(F)F)C(=O)N3C[C@@H]21.
What is the InChIKey of N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KNQIPFWJUIHMDV-FXTNRTBESA-N. The full InChI is InChI=1S/C25H34F3N5O4/c1-24(2)16-14-33-20(19(16)24)21(35)31-15(13-29)10-11-18(34)30-12-8-6-4-3-5-7-9-17(22(33)36)32-23(37)25(26,27)28/h3-4,15-17,19-20H,5-12,14H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)/b4-3+/t15-,16-,17-,19-,20-/m0/s1.
What are the key properties of N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 525.57 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 172675529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).