2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine

C27H30ClF3N2O3S — CID 144811208

IUPAC2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine
SMILESCOc1cc(CCCN2CCCC2)cc(F)c1OC.NC(=O)C(F)(F)c1ccc(-c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H22FNO2.C12H8ClF2NOS/c1-18-14-11-12(10-13(16)15(14)19-2)6-5-9-17-7-3-4-8-17;13-10-6-5-9(18-10)7-1-3-8(4-2-7)12(14,15)11(16)17/h10-11H,3-9H2,1-2H3;1-6H,(H2,16,17)
InChIKeyCCPNBIDFNZRXDM-UHFFFAOYSA-N
MW555.06 g/mol
LogP6.52
Rot. Bonds9

About 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine

2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine (PubChem CID 144811208) has the molecular formula C27H30ClF3N2O3S and a molecular weight of 555.06 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine
PubChem CID144811208
Molecular FormulaC27H30ClF3N2O3S
Molecular Weight555.06 g/mol
Exact Mass554.16
IUPAC Name2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine
SMILESCOc1cc(CCCN2CCCC2)cc(F)c1OC.NC(=O)C(F)(F)c1ccc(-c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H22FNO2.C12H8ClF2NOS/c1-18-14-11-12(10-13(16)15(14)19-2)6-5-9-17-7-3-4-8-17;13-10-6-5-9(18-10)7-1-3-8(4-2-7)12(14,15)11(16)17/h10-11H,3-9H2,1-2H3;1-6H,(H2,16,17)
InChIKeyCCPNBIDFNZRXDM-UHFFFAOYSA-N
XLogP6.52
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine;methanol
CID 144811327
1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine;(3R)-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 144839851
2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine
CID 144811367
1-[3-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)propyl]pyrrolidine
CID 144811313
2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine
CID 144811218
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
1-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine
CID 117424695
2,3-dimethoxy-5-(2-piperidin-1-ylethyl)phenol
CID 174530545
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
2-(3-chloropyrrolo[1,2-b]pyridazin-6-yl)-2,2-difluoroacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 144811482
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine (CID 144811208) is 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine is COc1cc(CCCN2CCCC2)cc(F)c1OC.NC(=O)C(F)(F)c1ccc(-c2ccc(Cl)s2)cc1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine?
The InChIKey is CCPNBIDFNZRXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2.C12H8ClF2NOS/c1-18-14-11-12(10-13(16)15(14)19-2)6-5-9-17-7-3-4-8-17;13-10-6-5-9(18-10)7-1-3-8(4-2-7)12(14,15)11(16)17/h10-11H,3-9H2,1-2H3;1-6H,(H2,16,17).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine?
2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine has a molecular weight of 555.06 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)phenyl]-2,2-difluoroacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]pyrrolidine is sourced from PubChem (CID 144811208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).