3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one

C23H25F3O2 — CID 134597126

IUPAC3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one
SMILESC[C@H]1C=CC(CCC(=O)C2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)=C1
InChIInChI=1S/C23H25F3O2/c1-15-8-9-16(12-15)10-11-21(27)17-4-2-5-18(13-17)22(28)19-6-3-7-20(14-19)23(24,25)26/h3,6-9,12,14-15,17-18H,2,4-5,10-11,13H2,1H3/t15-,17?,18-/m0/s1
InChIKeyNTNSAPVUQNWBEY-YKOWGRMDSA-N
MW390.44 g/mol
LogP6.18
Rot. Bonds6

About 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one

3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one (PubChem CID 134597126) has the molecular formula C23H25F3O2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one
PubChem CID134597126
Molecular FormulaC23H25F3O2
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one
SMILESC[C@H]1C=CC(CCC(=O)C2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)=C1
InChIInChI=1S/C23H25F3O2/c1-15-8-9-16(12-15)10-11-21(27)17-4-2-5-18(13-17)22(28)19-6-3-7-20(14-19)23(24,25)26/h3,6-9,12,14-15,17-18H,2,4-5,10-11,13H2,1H3/t15-,17?,18-/m0/s1
InChIKeyNTNSAPVUQNWBEY-YKOWGRMDSA-N
XLogP6.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
CID 171941494
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
(3-tert-butylphenyl)-cyclopentylmethanone
CID 146005494
methyl 5-oxo-5-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]pentanoate
CID 45240231
(1-propan-2-ylsulfonylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 45188055
oxan-4-yl-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methanone
CID 42565887
3-(2-methoxyphenyl)-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 45171215
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42392398
[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45243704
ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 45177097

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one?
The IUPAC name of 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one (CID 134597126) is 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one.
What is the SMILES notation for 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one?
The canonical SMILES for 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one is C[C@H]1C=CC(CCC(=O)C2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)=C1.
What is the InChIKey of 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one?
The InChIKey is NTNSAPVUQNWBEY-YKOWGRMDSA-N. The full InChI is InChI=1S/C23H25F3O2/c1-15-8-9-16(12-15)10-11-21(27)17-4-2-5-18(13-17)22(28)19-6-3-7-20(14-19)23(24,25)26/h3,6-9,12,14-15,17-18H,2,4-5,10-11,13H2,1H3/t15-,17?,18-/m0/s1.
What are the key properties of 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one?
3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one has a molecular weight of 390.44 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methylcyclopenta-1,4-dien-1-yl]-1-[(3S)-3-[3-(trifluoromethyl)benzoyl]cyclohexyl]propan-1-one is sourced from PubChem (CID 134597126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).