(2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H23F3N2O3 — CID 135374942

IUPAC(2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CN(C)C1=O
InChIInChI=1S/C18H23F3N2O3/c1-13-16(24)22(2)12-17(25-13)7-9-23(10-8-17)11-14-3-5-15(6-4-14)26-18(19,20)21/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyNRIFSXXAURZYQN-ZDUSSCGKSA-N
MW372.39 g/mol
LogP2.80
Rot. Bonds3

About (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 135374942) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID135374942
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name(2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CN(C)C1=O
InChIInChI=1S/C18H23F3N2O3/c1-13-16(24)22(2)12-17(25-13)7-9-23(10-8-17)11-14-3-5-15(6-4-14)26-18(19,20)21/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyNRIFSXXAURZYQN-ZDUSSCGKSA-N
XLogP2.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11993277
9-benzyl-2-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135374652
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107320803
4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile
CID 129070049
3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
CID 63608349
(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070046
(3R)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]oxolan-2-one
CID 95152890
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
N,N-dimethyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 55626011

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 135374942) is (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C[C@@H]1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CN(C)C1=O.
What is the InChIKey of (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NRIFSXXAURZYQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-13-16(24)22(2)12-17(25-13)7-9-23(10-8-17)11-14-3-5-15(6-4-14)26-18(19,20)21/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 135374942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).