2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate

C28H29F8N5O5 — CID 90729937

IUPAC2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate
SMILESC[C@]12CN(CCN3CCN(C(=O)OCC(F)(F)C(F)(F)F)CC3)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C28H29F8N5O5/c1-24-13-39(6-5-38-7-9-40(10-8-38)23(44)45-15-26(29,30)28(34,35)36)14-25(2,46-24)20-19(24)21(42)41(22(20)43)17-4-3-16(12-37)18(11-17)27(31,32)33/h3-4,11,42-43H,5-10,13-15H2,1-2H3/t24-,25+
InChIKeyIJFFNYJBHIPWCG-PLQXJYEYSA-N
MW667.55 g/mol
LogP4.51
Rot. Bonds6

About 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate

2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate (PubChem CID 90729937) has the molecular formula C28H29F8N5O5 and a molecular weight of 667.55 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate
PubChem CID90729937
Molecular FormulaC28H29F8N5O5
Molecular Weight667.55 g/mol
Exact Mass667.20
IUPAC Name2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate
SMILESC[C@]12CN(CCN3CCN(C(=O)OCC(F)(F)C(F)(F)F)CC3)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C28H29F8N5O5/c1-24-13-39(6-5-38-7-9-40(10-8-38)23(44)45-15-26(29,30)28(34,35)36)14-25(2,46-24)20-19(24)21(42)41(22(20)43)17-4-3-16(12-37)18(11-17)27(31,32)33/h3-4,11,42-43H,5-10,13-15H2,1-2H3/t24-,25+
InChIKeyIJFFNYJBHIPWCG-PLQXJYEYSA-N
XLogP4.51
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate (CID 90729937) is 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate is C[C@]12CN(CCN3CCN(C(=O)OCC(F)(F)C(F)(F)F)CC3)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is IJFFNYJBHIPWCG-PLQXJYEYSA-N. The full InChI is InChI=1S/C28H29F8N5O5/c1-24-13-39(6-5-38-7-9-40(10-8-38)23(44)45-15-26(29,30)28(34,35)36)14-25(2,46-24)20-19(24)21(42)41(22(20)43)17-4-3-16(12-37)18(11-17)27(31,32)33/h3-4,11,42-43H,5-10,13-15H2,1-2H3/t24-,25+.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate?
2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 667.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 4-[2-[(1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-9-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 90729937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).