(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H23F3N2O2 — CID 70726684

IUPAC(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3cccc(OC(F)(F)F)c3)C2)N1CC1CC1
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)26-17-3-1-2-14(8-17)9-23-11-15-6-7-16(12-23)24(18(15)25)10-13-4-5-13/h1-3,8,13,15-16H,4-7,9-12H2/t15-,16+/m0/s1
InChIKeySDBPLAIPDHLWLE-JKSUJKDBSA-N
MW368.40 g/mol
LogP3.42
Rot. Bonds5

About (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70726684) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70726684
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3cccc(OC(F)(F)F)c3)C2)N1CC1CC1
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)26-17-3-1-2-14(8-17)9-23-11-15-6-7-16(12-23)24(18(15)25)10-13-4-5-13/h1-3,8,13,15-16H,4-7,9-12H2/t15-,16+/m0/s1
InChIKeySDBPLAIPDHLWLE-JKSUJKDBSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728103
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138250
(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 137338024
7-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75515100
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
(8aR)-2-(2-methoxyethyl)-7-[[3-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368709
(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729503
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368633
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 97160311
(1R,5S)-6-(cyclopropylmethyl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126017
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70726684) is (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(Cc3cccc(OC(F)(F)F)c3)C2)N1CC1CC1.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SDBPLAIPDHLWLE-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c20-19(21,22)26-17-3-1-2-14(8-17)9-23-11-15-6-7-16(12-23)24(18(15)25)10-13-4-5-13/h1-3,8,13,15-16H,4-7,9-12H2/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 368.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70726684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).