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

C35H46ClF2N3O2 — CID 57487560

About 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

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 (PubChem CID 57487560) has the molecular formula C35H46ClF2N3O2 and a molecular weight of 614.22 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 57487560
• Molecular Formula: C35H46ClF2N3O2
• Molecular Weight: 614.22 g/mol
• Exact Mass: 613.32
• IUPAC Name: 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
• SMILES: CCCCN(C)Cc1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2(c3cccc(CC)c3)CC2)c1.Cl
• InChI: InChI=1S/C35H45F2N3O2.ClH/c1-5-7-13-40(4)23-27-14-24(3)15-28(16-27)34(42)39-32(20-26-18-30(36)21-31(37)19-26)33(41)22-38-35(11-12-35)29-10-8-9-25(6-2)17-29;/h8-10,14-19,21,32-33,38,41H,5-7,11-13,20,22-23H2,1-4H3,(H,39,42);1H/t32-,33-;/m0./s1
• InChIKey: OEYZYGLGRWLUKN-MLGYITDRSA-N
• XLogP: 6.47
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.22
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCN(C)Cc1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC2(c3cccc(CC)c3)CC2)c1.Cl.

What is the InChIKey of 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?

The InChIKey is OEYZYGLGRWLUKN-MLGYITDRSA-N. The full InChI is InChI=1S/C35H45F2N3O2.ClH/c1-5-7-13-40(4)23-27-14-24(3)15-28(16-27)34(42)39-32(20-26-18-30(36)21-31(37)19-26)33(41)22-38-35(11-12-35)29-10-8-9-25(6-2)17-29;/h8-10,14-19,21,32-33,38,41H,5-7,11-13,20,22-23H2,1-4H3,(H,39,42);1H/t32-,33-;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 614.22 g/mol, XLogP of 6.47, 15 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,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-5-methylbenzamide;hydrochloride is sourced from PubChem (CID 57487560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).