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

C30H32F6N2O3S — CID 44527280

IUPACN-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN2CCC(CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31F3N2OS.C2HF3O2/c1-27(2,3)23-9-7-19(8-10-23)16-33-12-11-20(17-33)15-32-26(34)25-14-22(18-35-25)21-5-4-6-24(13-21)28(29,30)31;3-2(4,5)1(6)7/h4-10,13-14,18,20H,11-12,15-17H2,1-3H3,(H,32,34);(H,6,7)
InChIKeyIXKUHGZOJXWQEU-UHFFFAOYSA-N
MW614.65 g/mol
LogP7.62
Rot. Bonds6

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

N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527280) has the molecular formula C30H32F6N2O3S and a molecular weight of 614.65 g/mol. Its IUPAC name is N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527280
Molecular FormulaC30H32F6N2O3S
Molecular Weight614.65 g/mol
Exact Mass614.20
IUPAC NameN-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN2CCC(CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31F3N2OS.C2HF3O2/c1-27(2,3)23-9-7-19(8-10-23)16-33-12-11-20(17-33)15-32-26(34)25-14-22(18-35-25)21-5-4-6-24(13-21)28(29,30)31;3-2(4,5)1(6)7/h4-10,13-14,18,20H,11-12,15-17H2,1-3H3,(H,32,34);(H,6,7)
InChIKeyIXKUHGZOJXWQEU-UHFFFAOYSA-N
XLogP7.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 44527369
4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527268
4-(3-methoxyphenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 44527275
N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 44527073
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 124514796
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512867
N-[[1-[3-(tert-butylamino)-2-oxopropyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]benzamide
CID 134423107
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
N-(cycloheptylmethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46083086
4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527340
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527280) is N-[[1-[(4-tert-butylphenyl)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-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(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-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IXKUHGZOJXWQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2OS.C2HF3O2/c1-27(2,3)23-9-7-19(8-10-23)16-33-12-11-20(17-33)15-32-26(34)25-14-22(18-35-25)21-5-4-6-24(13-21)28(29,30)31;3-2(4,5)1(6)7/h4-10,13-14,18,20H,11-12,15-17H2,1-3H3,(H,32,34);(H,6,7).
What are the key properties of N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.65 g/mol, XLogP of 7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).