[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate

C24H31F3N6O3 — CID 171457503

IUPAC[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate
SMILESCCCCCC(=O)OCn1ccc2c1ncc1ncc([C@H]3CN(C(=O)NCC(F)(F)F)C[C@H]3CC)n12
InChIInChI=1S/C24H31F3N6O3/c1-3-5-6-7-21(34)36-15-31-9-8-18-22(31)29-11-20-28-10-19(33(18)20)17-13-32(12-16(17)4-2)23(35)30-14-24(25,26)27/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,30,35)/t16-,17+/m1/s1
InChIKeyRNVVGUKPPWWPQQ-SJORKVTESA-N
MW508.55 g/mol
LogP4.46
Rot. Bonds9

About [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate

[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate (PubChem CID 171457503) has the molecular formula C24H31F3N6O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate.

Molecular Properties

Compound Name[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate
PubChem CID171457503
Molecular FormulaC24H31F3N6O3
Molecular Weight508.55 g/mol
Exact Mass508.24
IUPAC Name[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate
SMILESCCCCCC(=O)OCn1ccc2c1ncc1ncc([C@H]3CN(C(=O)NCC(F)(F)F)C[C@H]3CC)n12
InChIInChI=1S/C24H31F3N6O3/c1-3-5-6-7-21(34)36-15-31-9-8-18-22(31)29-11-20-28-10-19(33(18)20)17-13-32(12-16(17)4-2)23(35)30-14-24(25,26)27/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,30,35)/t16-,17+/m1/s1
InChIKeyRNVVGUKPPWWPQQ-SJORKVTESA-N
XLogP4.46
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate?
The IUPAC name of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate (CID 171457503) is [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate.
What is the SMILES notation for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate?
The canonical SMILES for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate is CCCCCC(=O)OCn1ccc2c1ncc1ncc([C@H]3CN(C(=O)NCC(F)(F)F)C[C@H]3CC)n12.
What is the InChIKey of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate?
The InChIKey is RNVVGUKPPWWPQQ-SJORKVTESA-N. The full InChI is InChI=1S/C24H31F3N6O3/c1-3-5-6-7-21(34)36-15-31-9-8-18-22(31)29-11-20-28-10-19(33(18)20)17-13-32(12-16(17)4-2)23(35)30-14-24(25,26)27/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,30,35)/t16-,17+/m1/s1.
What are the key properties of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate?
[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate has a molecular weight of 508.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl hexanoate is sourced from PubChem (CID 171457503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).