N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide

C25H36F3N5O4 — CID 170017068

IUPACN-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)C1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CCCC3CNC(=O)C3C[C@@H](C#N)NC(=O)[C@H]12
InChIInChI=1S/C25H36F3N5O4/c1-13(2)16-7-9-33-18(16)21(35)31-15(11-29)10-17-14(12-30-20(17)34)6-5-8-24(3,4)19(22(33)36)32-23(37)25(26,27)28/h13-19H,5-10,12H2,1-4H3,(H,30,34)(H,31,35)(H,32,37)/t14?,15-,16?,17?,18-,19+/m0/s1
InChIKeyRDBMFYIDHXTGCH-JXVQWAMPSA-N
MW527.59 g/mol
LogP1.88
Rot. Bonds2

About N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide

N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide (PubChem CID 170017068) has the molecular formula C25H36F3N5O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide
PubChem CID170017068
Molecular FormulaC25H36F3N5O4
Molecular Weight527.59 g/mol
Exact Mass527.27
IUPAC NameN-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)C1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CCCC3CNC(=O)C3C[C@@H](C#N)NC(=O)[C@H]12
InChIInChI=1S/C25H36F3N5O4/c1-13(2)16-7-9-33-18(16)21(35)31-15(11-29)10-17-14(12-30-20(17)34)6-5-8-24(3,4)19(22(33)36)32-23(37)25(26,27)28/h13-19H,5-10,12H2,1-4H3,(H,30,34)(H,31,35)(H,32,37)/t14?,15-,16?,17?,18-,19+/m0/s1
InChIKeyRDBMFYIDHXTGCH-JXVQWAMPSA-N
XLogP1.88
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide (CID 170017068) is N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide is CC(C)C1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CCCC3CNC(=O)C3C[C@@H](C#N)NC(=O)[C@H]12.
What is the InChIKey of N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide?
The InChIKey is RDBMFYIDHXTGCH-JXVQWAMPSA-N. The full InChI is InChI=1S/C25H36F3N5O4/c1-13(2)16-7-9-33-18(16)21(35)31-15(11-29)10-17-14(12-30-20(17)34)6-5-8-24(3,4)19(22(33)36)32-23(37)25(26,27)28/h13-19H,5-10,12H2,1-4H3,(H,30,34)(H,31,35)(H,32,37)/t14?,15-,16?,17?,18-,19+/m0/s1.
What are the key properties of N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide?
N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide has a molecular weight of 527.59 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,15S)-4-cyano-14,14-dimethyl-2,7,16-trioxo-20-propan-2-yl-3,8,17-triazatricyclo[15.3.0.06,10]icosan-15-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170017068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).