(1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one

C20H25F3N2O2 — CID 170439584

IUPAC(1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one
SMILESCC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)[C@H]2CCC(=O)N13
InChIInChI=1S/C20H25F3N2O2/c1-13(2)16-12-27-19-9-10-24(17(19)7-8-18(26)25(16)19)11-14-3-5-15(6-4-14)20(21,22)23/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17+,19-/m1/s1
InChIKeyOVXPXRILULXSKO-ZIFCJYIRSA-N
MW382.43 g/mol
LogP3.65
Rot. Bonds3

About (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one

(1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one (PubChem CID 170439584) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one.

Molecular Properties

Compound Name(1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one
PubChem CID170439584
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name(1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one
SMILESCC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)[C@H]2CCC(=O)N13
InChIInChI=1S/C20H25F3N2O2/c1-13(2)16-12-27-19-9-10-24(17(19)7-8-18(26)25(16)19)11-14-3-5-15(6-4-14)20(21,22)23/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17+,19-/m1/s1
InChIKeyOVXPXRILULXSKO-ZIFCJYIRSA-N
XLogP3.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one?
The IUPAC name of (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one (CID 170439584) is (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one.
What is the SMILES notation for (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one?
The canonical SMILES for (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one is CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)[C@H]2CCC(=O)N13.
What is the InChIKey of (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one?
The InChIKey is OVXPXRILULXSKO-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-13(2)16-12-27-19-9-10-24(17(19)7-8-18(26)25(16)19)11-14-3-5-15(6-4-14)20(21,22)23/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17+,19-/m1/s1.
What are the key properties of (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one?
(1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one has a molecular weight of 382.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S)-4-propan-2-yl-10-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazatricyclo[7.3.0.01,5]dodecan-6-one is sourced from PubChem (CID 170439584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).