4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide

C18H29F3N2O2 — CID 154823936

IUPAC4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
SMILESCC(C)CCC(=O)NC[C@H]1[C@H]2CN(CCC(F)(F)F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H29F3N2O2/c1-12(2)3-4-16(24)22-9-13-14-10-23(8-7-18(19,20)21)11-17(14)6-5-15(13)25-17/h12-15H,3-11H2,1-2H3,(H,22,24)/t13-,14+,15+,17+/m0/s1
InChIKeyDSVGKGDOTJGNRI-KLZNWCGWSA-N
MW362.44 g/mol
LogP2.97
Rot. Bonds7

About 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide

4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide (PubChem CID 154823936) has the molecular formula C18H29F3N2O2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide.

Molecular Properties

Compound Name4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
PubChem CID154823936
Molecular FormulaC18H29F3N2O2
Molecular Weight362.44 g/mol
Exact Mass362.22
IUPAC Name4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
SMILESCC(C)CCC(=O)NC[C@H]1[C@H]2CN(CCC(F)(F)F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H29F3N2O2/c1-12(2)3-4-16(24)22-9-13-14-10-23(8-7-18(19,20)21)11-17(14)6-5-15(13)25-17/h12-15H,3-11H2,1-2H3,(H,22,24)/t13-,14+,15+,17+/m0/s1
InChIKeyDSVGKGDOTJGNRI-KLZNWCGWSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The IUPAC name of 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide (CID 154823936) is 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide.
What is the SMILES notation for 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The canonical SMILES for 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide is CC(C)CCC(=O)NC[C@H]1[C@H]2CN(CCC(F)(F)F)C[C@]23CC[C@H]1O3.
What is the InChIKey of 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The InChIKey is DSVGKGDOTJGNRI-KLZNWCGWSA-N. The full InChI is InChI=1S/C18H29F3N2O2/c1-12(2)3-4-16(24)22-9-13-14-10-23(8-7-18(19,20)21)11-17(14)6-5-15(13)25-17/h12-15H,3-11H2,1-2H3,(H,22,24)/t13-,14+,15+,17+/m0/s1.
What are the key properties of 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide has a molecular weight of 362.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(1S,5S,6R,7R)-3-(3,3,3-trifluoropropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide is sourced from PubChem (CID 154823936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).