N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid

C29H28F3N3O5 — CID 44527585

IUPACN-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cc2ccccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N3O3.C2HF3O2/c31-24-10-8-20(9-11-24)18-29-12-14-30(15-13-29)19-21-4-3-6-23(16-21)28-27(32)26-17-22-5-1-2-7-25(22)33-26;3-2(4,5)1(6)7/h1-11,16-17,31H,12-15,18-19H2,(H,28,32);(H,6,7)
InChIKeyBNUYLMMQLRPYRR-UHFFFAOYSA-N
MW555.55 g/mol
LogP5.34
Rot. Bonds6

About N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527585) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527585
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC NameN-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cc2ccccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N3O3.C2HF3O2/c31-24-10-8-20(9-11-24)18-29-12-14-30(15-13-29)19-21-4-3-6-23(16-21)28-27(32)26-17-22-5-1-2-7-25(22)33-26;3-2(4,5)1(6)7/h1-11,16-17,31H,12-15,18-19H2,(H,28,32);(H,6,7)
InChIKeyBNUYLMMQLRPYRR-UHFFFAOYSA-N
XLogP5.34
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 44536868
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536838
3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527504
4-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914619
N-(3-bromophenyl)-1-benzofuran-2-carboxamide
CID 802478
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536820
7-methoxy-N-[3-(piperidin-1-ylmethyl)phenyl]-1-benzofuran-2-carboxamide
CID 78867827
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167914916

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527585) is N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cc2ccccc2o1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BNUYLMMQLRPYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3.C2HF3O2/c31-24-10-8-20(9-11-24)18-29-12-14-30(15-13-29)19-21-4-3-6-23(16-21)28-27(32)26-17-22-5-1-2-7-25(22)33-26;3-2(4,5)1(6)7/h1-11,16-17,31H,12-15,18-19H2,(H,28,32);(H,6,7).
What are the key properties of N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).