N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide

C28H38F2N2O4S — CID 57487427

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide (PubChem CID 57487427) has the molecular formula C28H38F2N2O4S and a molecular weight of 536.69 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide
• PubChem CID: 57487427
• Molecular Formula: C28H38F2N2O4S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCC(CS(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C28H38F2N2O4S/c1-3-19-5-4-6-21(11-19)16-31-17-27(33)26(14-22-12-24(29)15-25(30)13-22)32-28(34)23-9-7-20(8-10-23)18-37(2,35)36/h4-6,11-13,15,20,23,26-27,31,33H,3,7-10,14,16-18H2,1-2H3,(H,32,34)/t20?,23?,26-,27-/m0/s1
• InChIKey: WMMJTAYITMUYKU-VWYWFMCLSA-N
• XLogP: 3.56
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide (CID 57487427) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCC(CS(C)(=O)=O)CC2)c1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide?

The InChIKey is WMMJTAYITMUYKU-VWYWFMCLSA-N. The full InChI is InChI=1S/C28H38F2N2O4S/c1-3-19-5-4-6-21(11-19)16-31-17-27(33)26(14-22-12-24(29)15-25(30)13-22)32-28(34)23-9-7-20(8-10-23)18-37(2,35)36/h4-6,11-13,15,20,23,26-27,31,33H,3,7-10,14,16-18H2,1-2H3,(H,32,34)/t20?,23?,26-,27-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide has a molecular weight of 536.69 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 57487427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).