1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone

C19H25F3N2O3 — CID 124797962

IUPAC1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
SMILESCC(=O)N1CCOC[C@@]2(CC[C@@H](CNCc3ccccc3C(F)(F)F)O2)C1
InChIInChI=1S/C19H25F3N2O3/c1-14(25)24-8-9-26-13-18(12-24)7-6-16(27-18)11-23-10-15-4-2-3-5-17(15)19(20,21)22/h2-5,16,23H,6-13H2,1H3/t16-,18+/m0/s1
InChIKeyCDWVVCPGVMMEBC-FUHWJXTLSA-N
MW386.41 g/mol
LogP2.59
Rot. Bonds4

About 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone

1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone (PubChem CID 124797962) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
PubChem CID124797962
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
SMILESCC(=O)N1CCOC[C@@]2(CC[C@@H](CNCc3ccccc3C(F)(F)F)O2)C1
InChIInChI=1S/C19H25F3N2O3/c1-14(25)24-8-9-26-13-18(12-24)7-6-16(27-18)11-23-10-15-4-2-3-5-17(15)19(20,21)22/h2-5,16,23H,6-13H2,1H3/t16-,18+/m0/s1
InChIKeyCDWVVCPGVMMEBC-FUHWJXTLSA-N
XLogP2.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone (CID 124797962) is 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone is CC(=O)N1CCOC[C@@]2(CC[C@@H](CNCc3ccccc3C(F)(F)F)O2)C1.
What is the InChIKey of 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The InChIKey is CDWVVCPGVMMEBC-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-14(25)24-8-9-26-13-18(12-24)7-6-16(27-18)11-23-10-15-4-2-3-5-17(15)19(20,21)22/h2-5,16,23H,6-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone has a molecular weight of 386.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone is sourced from PubChem (CID 124797962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).