(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione

C24H25F6N3O3 — CID 129287588

IUPAC(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCNC(=O)CNC(=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6N3O3/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-14-22(17-5-3-2-4-6-17)7-8-31-20(34)12-32-21(35)13-33-22/h2-6,9-11,15,33H,7-8,12-14H2,1H3,(H,31,34)(H,32,35)/t15-,22-/m1/s1
InChIKeyAACRYONFZOSUPI-IVZQSRNASA-N
MW517.47 g/mol
LogP3.92
Rot. Bonds5

About (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione

(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione (PubChem CID 129287588) has the molecular formula C24H25F6N3O3 and a molecular weight of 517.47 g/mol. Its IUPAC name is (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione.

Molecular Properties

Compound Name(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
PubChem CID129287588
Molecular FormulaC24H25F6N3O3
Molecular Weight517.47 g/mol
Exact Mass517.18
IUPAC Name(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCNC(=O)CNC(=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6N3O3/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-14-22(17-5-3-2-4-6-17)7-8-31-20(34)12-32-21(35)13-33-22/h2-6,9-11,15,33H,7-8,12-14H2,1H3,(H,31,34)(H,32,35)/t15-,22-/m1/s1
InChIKeyAACRYONFZOSUPI-IVZQSRNASA-N
XLogP3.92
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
CID 58633891
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-phenylimidazolidin-2-one
CID 22960699
(Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine
CID 58238915
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
CID 59693676
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
(9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-4-oxa-1,8-diazaspiro[5.5]undecan-2-one
CID 10289337
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
CID 10311483
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
(5S,8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88947970
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate
CID 169429848
1-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-3-yl]imidazolidin-2-one
CID 10152350

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione?
The IUPAC name of (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione (CID 129287588) is (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione.
What is the SMILES notation for (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione?
The canonical SMILES for (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione is C[C@@H](OC[C@@]1(c2ccccc2)CCNC(=O)CNC(=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione?
The InChIKey is AACRYONFZOSUPI-IVZQSRNASA-N. The full InChI is InChI=1S/C24H25F6N3O3/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-14-22(17-5-3-2-4-6-17)7-8-31-20(34)12-32-21(35)13-33-22/h2-6,9-11,15,33H,7-8,12-14H2,1H3,(H,31,34)(H,32,35)/t15-,22-/m1/s1.
What are the key properties of (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione?
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione has a molecular weight of 517.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione is sourced from PubChem (CID 129287588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).