N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid

C29H23F6N3O3S — CID 44524525

IUPACN-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H22F3N3OS.C2HF3O2/c1-34-21-9-4-18(5-10-21)16-31-15-17-2-6-19(7-3-17)24-12-13-25(35-24)26-32-22-11-8-20(27(28,29)30)14-23(22)33-26;3-2(4,5)1(6)7/h2-14,31H,15-16H2,1H3,(H,32,33);(H,6,7)
InChIKeyJVXSTYIYNGIUBC-UHFFFAOYSA-N
MW607.58 g/mol
LogP7.91
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid

N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524525) has the molecular formula C29H23F6N3O3S and a molecular weight of 607.58 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524525
Molecular FormulaC29H23F6N3O3S
Molecular Weight607.58 g/mol
Exact Mass607.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H22F3N3OS.C2HF3O2/c1-34-21-9-4-18(5-10-21)16-31-15-17-2-6-19(7-3-17)24-12-13-25(35-24)26-32-22-11-8-20(27(28,29)30)14-23(22)33-26;3-2(4,5)1(6)7/h2-14,31H,15-16H2,1H3,(H,32,33);(H,6,7)
InChIKeyJVXSTYIYNGIUBC-UHFFFAOYSA-N
XLogP7.91
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.58
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524525) is N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JVXSTYIYNGIUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3OS.C2HF3O2/c1-34-21-9-4-18(5-10-21)16-31-15-17-2-6-19(7-3-17)24-12-13-25(35-24)26-32-22-11-8-20(27(28,29)30)14-23(22)33-26;3-2(4,5)1(6)7/h2-14,31H,15-16H2,1H3,(H,32,33);(H,6,7).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 607.58 g/mol, XLogP of 7.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).