(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H22F4N2O — CID 133130257

IUPAC(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccc(C(F)(F)F)c(F)c1)C2
InChIInChI=1S/C18H22F4N2O/c1-2-7-24-14-5-4-13(17(24)25)10-23(11-14)9-12-3-6-15(16(19)8-12)18(20,21)22/h3,6,8,13-14H,2,4-5,7,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyJCFMBHMTCVPELU-KGLIPLIRSA-N
MW358.38 g/mol
LogP3.68
Rot. Bonds4

About (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133130257) has the molecular formula C18H22F4N2O and a molecular weight of 358.38 g/mol. Its IUPAC name is (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133130257
Molecular FormulaC18H22F4N2O
Molecular Weight358.38 g/mol
Exact Mass358.17
IUPAC Name(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccc(C(F)(F)F)c(F)c1)C2
InChIInChI=1S/C18H22F4N2O/c1-2-7-24-14-5-4-13(17(24)25)10-23(11-14)9-12-3-6-15(16(19)8-12)18(20,21)22/h3,6,8,13-14H,2,4-5,7,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyJCFMBHMTCVPELU-KGLIPLIRSA-N
XLogP3.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444
(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133121677
(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135096049
(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779972
(1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70774839
4-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138384991
(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70731886
(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728103
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726684
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759785
(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127279

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133130257) is (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccc(C(F)(F)F)c(F)c1)C2.
What is the InChIKey of (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is JCFMBHMTCVPELU-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22F4N2O/c1-2-7-24-14-5-4-13(17(24)25)10-23(11-14)9-12-3-6-15(16(19)8-12)18(20,21)22/h3,6,8,13-14H,2,4-5,7,9-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133130257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).