N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide

C17H20ClF3N2O — CID 138487712

IUPACN-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide
SMILESC=CCN1[C@@H](C(NC(C)=O)C(F)(F)F)CC[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H20ClF3N2O/c1-3-9-23-14(12-5-4-6-13(18)10-12)7-8-15(23)16(17(19,20)21)22-11(2)24/h3-6,10,14-16H,1,7-9H2,2H3,(H,22,24)/t14-,15+,16?/m0/s1
InChIKeySTDQKSAIKPOPQQ-QMRHZFGWSA-N
MW360.81 g/mol
LogP4.10
Rot. Bonds5

About N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide

N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide (PubChem CID 138487712) has the molecular formula C17H20ClF3N2O and a molecular weight of 360.81 g/mol. Its IUPAC name is N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide.

Molecular Properties

Compound NameN-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide
PubChem CID138487712
Molecular FormulaC17H20ClF3N2O
Molecular Weight360.81 g/mol
Exact Mass360.12
IUPAC NameN-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide
SMILESC=CCN1[C@@H](C(NC(C)=O)C(F)(F)F)CC[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H20ClF3N2O/c1-3-9-23-14(12-5-4-6-13(18)10-12)7-8-15(23)16(17(19,20)21)22-11(2)24/h3-6,10,14-16H,1,7-9H2,2H3,(H,22,24)/t14-,15+,16?/m0/s1
InChIKeySTDQKSAIKPOPQQ-QMRHZFGWSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide?
The IUPAC name of N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide (CID 138487712) is N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide.
What is the SMILES notation for N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide?
The canonical SMILES for N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide is C=CCN1[C@@H](C(NC(C)=O)C(F)(F)F)CC[C@H]1c1cccc(Cl)c1.
What is the InChIKey of N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide?
The InChIKey is STDQKSAIKPOPQQ-QMRHZFGWSA-N. The full InChI is InChI=1S/C17H20ClF3N2O/c1-3-9-23-14(12-5-4-6-13(18)10-12)7-8-15(23)16(17(19,20)21)22-11(2)24/h3-6,10,14-16H,1,7-9H2,2H3,(H,22,24)/t14-,15+,16?/m0/s1.
What are the key properties of N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide?
N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide has a molecular weight of 360.81 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide is sourced from PubChem (CID 138487712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).