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

C28H27F6N3O4 — CID 44536868

IUPACN-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O2.C2HF3O2/c27-26(28,29)22-5-2-4-21(16-22)25(34)30-23-6-1-3-20(15-23)18-32-13-11-31(12-14-32)17-19-7-9-24(33)10-8-19;3-2(4,5)1(6)7/h1-10,15-16,33H,11-14,17-18H2,(H,30,34);(H,6,7)
InChIKeyFWUXVQZQBBJKDC-UHFFFAOYSA-N
MW583.53 g/mol
LogP5.61
Rot. Bonds6

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

N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536868) has the molecular formula C28H27F6N3O4 and a molecular weight of 583.53 g/mol. Its IUPAC name is N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44536868
Molecular FormulaC28H27F6N3O4
Molecular Weight583.53 g/mol
Exact Mass583.19
IUPAC NameN-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O2.C2HF3O2/c27-26(28,29)22-5-2-4-21(16-22)25(34)30-23-6-1-3-20(15-23)18-32-13-11-31(12-14-32)17-19-7-9-24(33)10-8-19;3-2(4,5)1(6)7/h1-10,15-16,33H,11-14,17-18H2,(H,30,34);(H,6,7)
InChIKeyFWUXVQZQBBJKDC-UHFFFAOYSA-N
XLogP5.61
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527585
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536820
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
3-ethoxy-N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide
CID 44536823
3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527504
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536756
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 45259639
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 44536868) is N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FWUXVQZQBBJKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2.C2HF3O2/c27-26(28,29)22-5-2-4-21(16-22)25(34)30-23-6-1-3-20(15-23)18-32-13-11-31(12-14-32)17-19-7-9-24(33)10-8-19;3-2(4,5)1(6)7/h1-10,15-16,33H,11-14,17-18H2,(H,30,34);(H,6,7).
What are the key properties of N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).