2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

C15H16ClF3N2O3 — CID 88985035

IUPAC2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESO=C[C@@H]1CCCN1C(=O)CNC(=O)C1=C(Cl)C(C(F)(F)F)CC=C1
InChIInChI=1S/C15H16ClF3N2O3/c16-13-10(4-1-5-11(13)15(17,18)19)14(24)20-7-12(23)21-6-2-3-9(21)8-22/h1,4,8-9,11H,2-3,5-7H2,(H,20,24)/t9-,11?/m0/s1
InChIKeyLBUXEOIWIMEEQO-FTNKSUMCSA-N
MW364.75 g/mol
LogP1.92
Rot. Bonds4

About 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 88985035) has the molecular formula C15H16ClF3N2O3 and a molecular weight of 364.75 g/mol. Its IUPAC name is 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID88985035
Molecular FormulaC15H16ClF3N2O3
Molecular Weight364.75 g/mol
Exact Mass364.08
IUPAC Name2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESO=C[C@@H]1CCCN1C(=O)CNC(=O)C1=C(Cl)C(C(F)(F)F)CC=C1
InChIInChI=1S/C15H16ClF3N2O3/c16-13-10(4-1-5-11(13)15(17,18)19)14(24)20-7-12(23)21-6-2-3-9(21)8-22/h1,4,8-9,11H,2-3,5-7H2,(H,20,24)/t9-,11?/m0/s1
InChIKeyLBUXEOIWIMEEQO-FTNKSUMCSA-N
XLogP1.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 88274952
CID 88274952
CID 88275195
CID 88275195
CID 88275200
CID 88275200
CID 88870946
CID 88870946
CID 88870969
CID 88870969
CID 88870973
CID 88870973
CID 88870974
CID 88870974
CID 88984985
CID 88984985
CID 88985013
CID 88985013
CID 88985084
CID 88985084
CID 88985100
CID 88985100
CID 88985143
CID 88985143

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 88985035) is 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is O=C[C@@H]1CCCN1C(=O)CNC(=O)C1=C(Cl)C(C(F)(F)F)CC=C1.
What is the InChIKey of 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is LBUXEOIWIMEEQO-FTNKSUMCSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3/c16-13-10(4-1-5-11(13)15(17,18)19)14(24)20-7-12(23)21-6-2-3-9(21)8-22/h1,4,8-9,11H,2-3,5-7H2,(H,20,24)/t9-,11?/m0/s1.
What are the key properties of 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 364.75 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88985035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).