2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone

C22H25F3N2O2 — CID 151008818

IUPAC2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone
SMILESCOc1ccc2c(c1)[C@]13CCN(C(=O)C(F)(F)F)[C@H](C2)[C@]12CCC1NC[C@@H](C2)C13
InChIInChI=1S/C22H25F3N2O2/c1-29-14-3-2-12-8-17-20-5-4-16-18(13(10-20)11-26-16)21(20,15(12)9-14)6-7-27(17)19(28)22(23,24)25/h2-3,9,13,16-18,26H,4-8,10-11H2,1H3/t13-,16?,17-,18?,20-,21+/m1/s1
InChIKeyLVQSRQYCVNJZDU-VSLYDHSBSA-N
MW406.45 g/mol
LogP3.04
Rot. Bonds1

About 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone

2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone (PubChem CID 151008818) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone
PubChem CID151008818
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone
SMILESCOc1ccc2c(c1)[C@]13CCN(C(=O)C(F)(F)F)[C@H](C2)[C@]12CCC1NC[C@@H](C2)C13
InChIInChI=1S/C22H25F3N2O2/c1-29-14-3-2-12-8-17-20-5-4-16-18(13(10-20)11-26-16)21(20,15(12)9-14)6-7-27(17)19(28)22(23,24)25/h2-3,9,13,16-18,26H,4-8,10-11H2,1H3/t13-,16?,17-,18?,20-,21+/m1/s1
InChIKeyLVQSRQYCVNJZDU-VSLYDHSBSA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone (CID 151008818) is 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone is COc1ccc2c(c1)[C@]13CCN(C(=O)C(F)(F)F)[C@H](C2)[C@]12CCC1NC[C@@H](C2)C13.
What is the InChIKey of 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone?
The InChIKey is LVQSRQYCVNJZDU-VSLYDHSBSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-29-14-3-2-12-8-17-20-5-4-16-18(13(10-20)11-26-16)21(20,15(12)9-14)6-7-27(17)19(28)22(23,24)25/h2-3,9,13,16-18,26H,4-8,10-11H2,1H3/t13-,16?,17-,18?,20-,21+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone?
2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone has a molecular weight of 406.45 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1R,3S,9S,10R)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-20-yl]ethanone is sourced from PubChem (CID 151008818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).