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

C16H12ClF3NO3- — CID 11871192

IUPAC(1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H13ClF3NO3/c17-10-4-3-9(16(18,19)20)6-11(10)21-14(22)12-7-1-2-8(5-7)13(12)15(23)24/h1-4,6-8,12-13H,5H2,(H,21,22)(H,23,24)/p-1/t7-,8+,12-,13+/m1/s1
InChIKeyPHMFAIZNHTYKOP-BCWBERDBSA-M
MW358.72 g/mol
LogP2.49
Rot. Bonds3

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

(1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11871192) has the molecular formula C16H12ClF3NO3- and a molecular weight of 358.72 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11871192
Molecular FormulaC16H12ClF3NO3-
Molecular Weight358.72 g/mol
Exact Mass358.05
IUPAC Name(1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H13ClF3NO3/c17-10-4-3-9(16(18,19)20)6-11(10)21-14(22)12-7-1-2-8(5-7)13(12)15(23)24/h1-4,6-8,12-13H,5H2,(H,21,22)(H,23,24)/p-1/t7-,8+,12-,13+/m1/s1
InChIKeyPHMFAIZNHTYKOP-BCWBERDBSA-M
XLogP2.49
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.72
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,4S)-3-[(2,5-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11871732
(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555080
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 66033051
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120795
(1R,2S,3R,4R)-3-[[4-chloro-3-(thiophene-2-carbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555858
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98167143
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2966122
(1R,2R,3R,4R)-2-N,3-N-bis(2,4-dichlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 124776024
2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 109140738

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11871192) is (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PHMFAIZNHTYKOP-BCWBERDBSA-M. The full InChI is InChI=1S/C16H13ClF3NO3/c17-10-4-3-9(16(18,19)20)6-11(10)21-14(22)12-7-1-2-8(5-7)13(12)15(23)24/h1-4,6-8,12-13H,5H2,(H,21,22)(H,23,24)/p-1/t7-,8+,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 358.72 g/mol, XLogP of 2.49, 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)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11871192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).