N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide

C27H29F2N3O2 — CID 70280631

IUPACN-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
SMILESO=C(c1cc(F)cc(F)c1)N(Cc1ccccc1CO)C[C@@H]1CN(Cc2ccccc2)CCN1
InChIInChI=1S/C27H29F2N3O2/c28-24-12-23(13-25(29)14-24)27(34)32(16-21-8-4-5-9-22(21)19-33)18-26-17-31(11-10-30-26)15-20-6-2-1-3-7-20/h1-9,12-14,26,30,33H,10-11,15-19H2/t26-/m0/s1
InChIKeySIKFDHFYQTTZBO-SANMLTNESA-N
MW465.54 g/mol
LogP3.57
Rot. Bonds8

About N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide

N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide (PubChem CID 70280631) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
PubChem CID70280631
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC NameN-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
SMILESO=C(c1cc(F)cc(F)c1)N(Cc1ccccc1CO)C[C@@H]1CN(Cc2ccccc2)CCN1
InChIInChI=1S/C27H29F2N3O2/c28-24-12-23(13-25(29)14-24)27(34)32(16-21-8-4-5-9-22(21)19-33)18-26-17-31(11-10-30-26)15-20-6-2-1-3-7-20/h1-9,12-14,26,30,33H,10-11,15-19H2/t26-/m0/s1
InChIKeySIKFDHFYQTTZBO-SANMLTNESA-N
XLogP3.57
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
N-benzhydryl-4-(hydroxymethyl)benzamide
CID 2451102
N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10186010
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854301
N-[1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57889234
2-[hydroxy(phenyl)methyl]-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)benzamide
CID 11676849
(S)-N-(1-(1-hydroxy-1-phenylpropyl)piperidin-4-yl)-1-naphthamide
CID 44426500
N-[(2S,3S)-4-(4-benzylpiperazin-1-yl)-3-hydroxy-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 168299504
N-[2-[[(1R,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10164641
Ethyl 4-(5-{[(4-fluorophenyl)methyl]carbamoyl}-2-(hydroxymethyl)benzamido)piperidine-1-carboxylate
CID 3237830
Benzoic acid, 2-[[[2-[(2-hydroxy-2-phenylethyl)(phenylmethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-
CID 71453556
2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid
CID 71455274

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide?
The IUPAC name of N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide (CID 70280631) is N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide is O=C(c1cc(F)cc(F)c1)N(Cc1ccccc1CO)C[C@@H]1CN(Cc2ccccc2)CCN1.
What is the InChIKey of N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide?
The InChIKey is SIKFDHFYQTTZBO-SANMLTNESA-N. The full InChI is InChI=1S/C27H29F2N3O2/c28-24-12-23(13-25(29)14-24)27(34)32(16-21-8-4-5-9-22(21)19-33)18-26-17-31(11-10-30-26)15-20-6-2-1-3-7-20/h1-9,12-14,26,30,33H,10-11,15-19H2/t26-/m0/s1.
What are the key properties of N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide?
N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide has a molecular weight of 465.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-benzylpiperazin-2-yl]methyl]-3,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 70280631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).