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

C20H32F2N2O2 — CID 155492735

IUPACN-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1[C@H]2CN(CC3CCC(F)(F)CC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H32F2N2O2/c1-2-3-18(25)23-10-15-16-12-24(13-19(16)7-6-17(15)26-19)11-14-4-8-20(21,22)9-5-14/h14-17H,2-13H2,1H3,(H,23,25)/t15-,16+,17+,19+/m0/s1
InChIKeyGVOFLUXROAPTNF-DODZYUBVSA-N
MW370.48 g/mol
LogP3.21
Rot. Bonds6

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

N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (PubChem CID 155492735) has the molecular formula C20H32F2N2O2 and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
PubChem CID155492735
Molecular FormulaC20H32F2N2O2
Molecular Weight370.48 g/mol
Exact Mass370.24
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1[C@H]2CN(CC3CCC(F)(F)CC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H32F2N2O2/c1-2-3-18(25)23-10-15-16-12-24(13-19(16)7-6-17(15)26-19)11-14-4-8-20(21,22)9-5-14/h14-17H,2-13H2,1H3,(H,23,25)/t15-,16+,17+,19+/m0/s1
InChIKeyGVOFLUXROAPTNF-DODZYUBVSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (CID 155492735) is N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is CCCC(=O)NC[C@H]1[C@H]2CN(CC3CCC(F)(F)CC3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The InChIKey is GVOFLUXROAPTNF-DODZYUBVSA-N. The full InChI is InChI=1S/C20H32F2N2O2/c1-2-3-18(25)23-10-15-16-12-24(13-19(16)7-6-17(15)26-19)11-14-4-8-20(21,22)9-5-14/h14-17H,2-13H2,1H3,(H,23,25)/t15-,16+,17+,19+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide has a molecular weight of 370.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(4,4-difluorocyclohexyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is sourced from PubChem (CID 155492735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).