N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide

C33H39F2N3O4 — CID 21086717

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N3CCC(O)CC3)c2)c1
InChIInChI=1S/C33H39F2N3O4/c1-3-22-5-4-6-23(13-22)19-36-20-31(40)30(16-24-14-27(34)18-28(35)15-24)37-32(41)25-11-21(2)12-26(17-25)33(42)38-9-7-29(39)8-10-38/h4-6,11-15,17-18,29-31,36,39-40H,3,7-10,16,19-20H2,1-2H3,(H,37,41)
InChIKeyDYSXWELOSAMCCY-UHFFFAOYSA-N
MW579.69 g/mol
LogP3.92
Rot. Bonds11

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide (PubChem CID 21086717) has the molecular formula C33H39F2N3O4 and a molecular weight of 579.69 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide
PubChem CID21086717
Molecular FormulaC33H39F2N3O4
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N3CCC(O)CC3)c2)c1
InChIInChI=1S/C33H39F2N3O4/c1-3-22-5-4-6-23(13-22)19-36-20-31(40)30(16-24-14-27(34)18-28(35)15-24)37-32(41)25-11-21(2)12-26(17-25)33(42)38-9-7-29(39)8-10-38/h4-6,11-15,17-18,29-31,36,39-40H,3,7-10,16,19-20H2,1-2H3,(H,37,41)
InChIKeyDYSXWELOSAMCCY-UHFFFAOYSA-N
XLogP3.92
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride
CID 57487357
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride
CID 21086680
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;dihydrochloride
CID 68610692
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57487702
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide (CID 21086717) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N3CCC(O)CC3)c2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide?
The InChIKey is DYSXWELOSAMCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O4/c1-3-22-5-4-6-23(13-22)19-36-20-31(40)30(16-24-14-27(34)18-28(35)15-24)37-32(41)25-11-21(2)12-26(17-25)33(42)38-9-7-29(39)8-10-38/h4-6,11-15,17-18,29-31,36,39-40H,3,7-10,16,19-20H2,1-2H3,(H,37,41).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide has a molecular weight of 579.69 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide is sourced from PubChem (CID 21086717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).