(1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H17F3NO3- — CID 11897356

IUPAC(1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO3/c1-9(2)14-12-6-7-13(14)16(18(25)26)15(12)17(24)23-11-5-3-4-10(8-11)19(20,21)22/h3-8,12-13,15-16H,1-2H3,(H,23,24)(H,25,26)/p-1/t12-,13+,15-,16+/m1/s1
InChIKeyKNOYMEAZPBUJMH-CLWVCHIJSA-M
MW364.34 g/mol
LogP2.78
Rot. Bonds3

About (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11897356) has the molecular formula C19H17F3NO3- and a molecular weight of 364.34 g/mol. Its IUPAC name is (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11897356
Molecular FormulaC19H17F3NO3-
Molecular Weight364.34 g/mol
Exact Mass364.12
IUPAC Name(1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO3/c1-9(2)14-12-6-7-13(14)16(18(25)26)15(12)17(24)23-11-5-3-4-10(8-11)19(20,21)22/h3-8,12-13,15-16H,1-2H3,(H,23,24)(H,25,26)/p-1/t12-,13+,15-,16+/m1/s1
InChIKeyKNOYMEAZPBUJMH-CLWVCHIJSA-M
XLogP2.78
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,4S)-3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719429
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
(1R,2S,3R,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719670
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826
ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202573
ethyl (1R,2R,3R)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202571
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11897356) is (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)=C1[C@H]2C=C[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KNOYMEAZPBUJMH-CLWVCHIJSA-M. The full InChI is InChI=1S/C19H18F3NO3/c1-9(2)14-12-6-7-13(14)16(18(25)26)15(12)17(24)23-11-5-3-4-10(8-11)19(20,21)22/h3-8,12-13,15-16H,1-2H3,(H,23,24)(H,25,26)/p-1/t12-,13+,15-,16+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 364.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11897356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).