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

C27H23F9N2O3S — CID 44527362

IUPAC2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccc(C(F)(F)F)c2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22F6N2OS.C2HF3O2/c26-24(27,28)20-5-1-3-16(9-20)13-33-8-7-17(14-33)12-32-23(34)22-11-19(15-35-22)18-4-2-6-21(10-18)25(29,30)31;3-2(4,5)1(6)7/h1-6,9-11,15,17H,7-8,12-14H2,(H,32,34);(H,6,7)
InChIKeyIJZPOSGRJBIJHC-UHFFFAOYSA-N
MW626.54 g/mol
LogP7.34
Rot. Bonds6

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

2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 44527362) has the molecular formula C27H23F9N2O3S and a molecular weight of 626.54 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID44527362
Molecular FormulaC27H23F9N2O3S
Molecular Weight626.54 g/mol
Exact Mass626.13
IUPAC Name2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccc(C(F)(F)F)c2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22F6N2OS.C2HF3O2/c26-24(27,28)20-5-1-3-16(9-20)13-33-8-7-17(14-33)12-32-23(34)22-11-19(15-35-22)18-4-2-6-21(10-18)25(29,30)31;3-2(4,5)1(6)7/h1-6,9-11,15,17H,7-8,12-14H2,(H,32,34);(H,6,7)
InChIKeyIJZPOSGRJBIJHC-UHFFFAOYSA-N
XLogP7.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 57.34
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
3-fluoro-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)benzamide
CID 59054325
US9776991, Example 31
CID 118112815
N-(3,3-diphenylpropyl)thiophene-2-carboxamide
CID 673384
(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
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-4-(4-(thiophen-3-yl)piperidin-1-yl)butanamide
CID 11844209
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide (CID 44527362) is 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide is O=C(NCC1CCN(Cc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccc(C(F)(F)F)c2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is IJZPOSGRJBIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2OS.C2HF3O2/c26-24(27,28)20-5-1-3-16(9-20)13-33-8-7-17(14-33)12-32-23(34)22-11-19(15-35-22)18-4-2-6-21(10-18)25(29,30)31;3-2(4,5)1(6)7/h1-6,9-11,15,17H,7-8,12-14H2,(H,32,34);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 626.54 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;4-[3-(trifluoromethyl)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 44527362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).