2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone

C17H15ClF3NOS — CID 129219138

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1csc(-c2ccc(Cl)c(C(F)(F)F)c2)c1)N1CCCC1
InChIInChI=1S/C17H15ClF3NOS/c18-14-4-3-12(9-13(14)17(19,20)21)15-7-11(10-24-15)8-16(23)22-5-1-2-6-22/h3-4,7,9-10H,1-2,5-6,8H2
InChIKeyANLCLGKSHAAFDQ-UHFFFAOYSA-N
MW373.83 g/mol
LogP5.25
Rot. Bonds3

About 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 129219138) has the molecular formula C17H15ClF3NOS and a molecular weight of 373.83 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID129219138
Molecular FormulaC17H15ClF3NOS
Molecular Weight373.83 g/mol
Exact Mass373.05
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1csc(-c2ccc(Cl)c(C(F)(F)F)c2)c1)N1CCCC1
InChIInChI=1S/C17H15ClF3NOS/c18-14-4-3-12(9-13(14)17(19,20)21)15-7-11(10-24-15)8-16(23)22-5-1-2-6-22/h3-4,7,9-10H,1-2,5-6,8H2
InChIKeyANLCLGKSHAAFDQ-UHFFFAOYSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one
CID 129227433
N-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1120526
3-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]prop-1-en-2-ol
CID 89024193
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
2-[2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1-morpholin-4-ylethanone
CID 59802440
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-piperidin-1-ylprop-2-enamide
CID 9271811
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 137360167
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
4-chloro-N-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55519244

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone (CID 129219138) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone is O=C(Cc1csc(-c2ccc(Cl)c(C(F)(F)F)c2)c1)N1CCCC1.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ANLCLGKSHAAFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NOS/c18-14-4-3-12(9-13(14)17(19,20)21)15-7-11(10-24-15)8-16(23)22-5-1-2-6-22/h3-4,7,9-10H,1-2,5-6,8H2.
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 373.83 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-3-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 129219138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).