N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H28F6N2O3S — CID 44527256

IUPACN-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27F3N2OS.C2HF3O2/c1-2-18-6-8-19(9-7-18)15-31-11-10-20(16-31)14-30-25(32)24-13-22(17-33-24)21-4-3-5-23(12-21)26(27,28)29;3-2(4,5)1(6)7/h3-9,12-13,17,20H,2,10-11,14-16H2,1H3,(H,30,32);(H,6,7)
InChIKeyJFWKSRKHSYNDNV-UHFFFAOYSA-N
MW586.60 g/mol
LogP6.88
Rot. Bonds7

About N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527256) has the molecular formula C28H28F6N2O3S and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527256
Molecular FormulaC28H28F6N2O3S
Molecular Weight586.60 g/mol
Exact Mass586.17
IUPAC NameN-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27F3N2OS.C2HF3O2/c1-2-18-6-8-19(9-7-18)15-31-11-10-20(16-31)14-30-25(32)24-13-22(17-33-24)21-4-3-5-23(12-21)26(27,28)29;3-2(4,5)1(6)7/h3-9,12-13,17,20H,2,10-11,14-16H2,1H3,(H,30,32);(H,6,7)
InChIKeyJFWKSRKHSYNDNV-UHFFFAOYSA-N
XLogP6.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44214766
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44214767
N-((R)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44394590
N-((R)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44394636
(S)-N-(1-benzylpyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 11559589
(S)-N-(1-(4-fluorobenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 11668034
N-((S)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44394666
N-((R)-1-Benzyl-pyrrolidin-3-yl)-3-thiophen-3-yl-benzamide
CID 44394667
N-((S)-1-Benzyl-pyrrolidin-3-yl)-3-thiophen-3-yl-benzamide
CID 44394742
N-((S)-1-benzylpyrrolidin-3-yl)-3-(thiophen-2-yl)benzamide
CID 44394743
(S)-N-(1-(2-fluorobenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405414
(S)-N-(1-(3-(trifluoromethyl)benzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405451

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527256) is N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CCC(CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JFWKSRKHSYNDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2OS.C2HF3O2/c1-2-18-6-8-19(9-7-18)15-31-11-10-20(16-31)14-30-25(32)24-13-22(17-33-24)21-4-3-5-23(12-21)26(27,28)29;3-2(4,5)1(6)7/h3-9,12-13,17,20H,2,10-11,14-16H2,1H3,(H,30,32);(H,6,7).
What are the key properties of N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.60 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).