(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide

C17H18F3NO — CID 98525297

IUPAC(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide
SMILESC[C@]12CC[C@@H]3[C@]1(C)C[C@]32C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO/c1-14-9-16(12(14)6-7-15(14,16)2)13(22)21-11-5-3-4-10(8-11)17(18,19)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,22)/t12-,14+,15+,16-/m1/s1
InChIKeyQUGPFRCQTQGUTC-SYAUCNOPSA-N
MW309.33 g/mol
LogP4.47
Rot. Bonds2

About (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide

(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide (PubChem CID 98525297) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide
PubChem CID98525297
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide
SMILESC[C@]12CC[C@@H]3[C@]1(C)C[C@]32C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO/c1-14-9-16(12(14)6-7-15(14,16)2)13(22)21-11-5-3-4-10(8-11)17(18,19)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,22)/t12-,14+,15+,16-/m1/s1
InChIKeyQUGPFRCQTQGUTC-SYAUCNOPSA-N
XLogP4.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,2,3-tetramethyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 4729479
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CID 23376339
(1R,4S)-3,3-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98137589
3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2972478
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98146022
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
1-N-(4-fluorophenyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982389
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 6558835
2,2-dichloro-1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2832397
1-(4-acetylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
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N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide?
The IUPAC name of (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide (CID 98525297) is (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide.
What is the SMILES notation for (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide?
The canonical SMILES for (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide is C[C@]12CC[C@@H]3[C@]1(C)C[C@]32C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide?
The InChIKey is QUGPFRCQTQGUTC-SYAUCNOPSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-14-9-16(12(14)6-7-15(14,16)2)13(22)21-11-5-3-4-10(8-11)17(18,19)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,22)/t12-,14+,15+,16-/m1/s1.
What are the key properties of (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide?
(1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.0.02,6]heptane-1-carboxamide is sourced from PubChem (CID 98525297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).