3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride

C33H42ClF2N3O2 — CID 21085738

IUPAC3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride
SMILESCCCCN(C)Cc1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C33H41F2N3O2.ClH/c1-4-5-13-38(3)22-25-14-23(2)15-26(16-25)32(40)37-30(19-24-17-28(34)20-29(35)18-24)31(39)21-36-33(11-12-33)27-9-7-6-8-10-27;/h6-10,14-18,20,30-31,36,39H,4-5,11-13,19,21-22H2,1-3H3,(H,37,40);1H/t30-,31+;/m0./s1
InChIKeyXQPXGFKBDPJJGY-LBYXUWKHSA-N
MW586.17 g/mol
LogP5.91
Rot. Bonds14

About 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride

3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride (PubChem CID 21085738) has the molecular formula C33H42ClF2N3O2 and a molecular weight of 586.17 g/mol. Its IUPAC name is 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride
PubChem CID21085738
Molecular FormulaC33H42ClF2N3O2
Molecular Weight586.17 g/mol
Exact Mass585.29
IUPAC Name3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride
SMILESCCCCN(C)Cc1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C33H41F2N3O2.ClH/c1-4-5-13-38(3)22-25-14-23(2)15-26(16-25)32(40)37-30(19-24-17-28(34)20-29(35)18-24)31(39)21-36-33(11-12-33)27-9-7-6-8-10-27;/h6-10,14-18,20,30-31,36,39H,4-5,11-13,19,21-22H2,1-3H3,(H,37,40);1H/t30-,31+;/m0./s1
InChIKeyXQPXGFKBDPJJGY-LBYXUWKHSA-N
XLogP5.91
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.17
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride with MolForge

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Related Compounds

3-[[butyl(methyl)amino]methyl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-5-methylbenzamide;hydrochloride
CID 57487560
3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 21084915
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide
CID 58866070
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 162152677
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
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(4-phenylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421987
[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 21085147
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 129054328

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride?
The IUPAC name of 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride (CID 21085738) is 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride?
The canonical SMILES for 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride is CCCCN(C)Cc1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3ccccc3)CC2)c1.Cl.
What is the InChIKey of 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride?
The InChIKey is XQPXGFKBDPJJGY-LBYXUWKHSA-N. The full InChI is InChI=1S/C33H41F2N3O2.ClH/c1-4-5-13-38(3)22-25-14-23(2)15-26(16-25)32(40)37-30(19-24-17-28(34)20-29(35)18-24)31(39)21-36-33(11-12-33)27-9-7-6-8-10-27;/h6-10,14-18,20,30-31,36,39H,4-5,11-13,19,21-22H2,1-3H3,(H,37,40);1H/t30-,31+;/m0./s1.
What are the key properties of 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride?
3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride has a molecular weight of 586.17 g/mol, XLogP of 5.91, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)amino]methyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-phenylcyclopropyl)amino]butan-2-yl]-5-methylbenzamide;hydrochloride is sourced from PubChem (CID 21085738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).