N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C29H40F2N2O2 — CID 52944038

About N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52944038) has the molecular formula C29H40F2N2O2 and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 52944038
• Molecular Formula: C29H40F2N2O2
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.31
• IUPAC Name: N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1
• InChI: InChI=1S/C29H40F2N2O2/c1-19-11-22(28(3,4)5)16-23(12-19)29(9-7-6-8-10-29)32-18-27(35)26(33-20(2)34)15-21-13-24(30)17-25(31)14-21/h11-14,16-17,26-27,32,35H,6-10,15,18H2,1-5H3,(H,33,34)/t26-,27+/m0/s1
• InChIKey: HEICSRXXBMZPII-RRPNLBNLSA-N
• XLogP: 5.43
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52944038) is N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1.

What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is HEICSRXXBMZPII-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H40F2N2O2/c1-19-11-22(28(3,4)5)16-23(12-19)29(9-7-6-8-10-29)32-18-27(35)26(33-20(2)34)15-21-13-24(30)17-25(31)14-21/h11-14,16-17,26-27,32,35H,6-10,15,18H2,1-5H3,(H,33,34)/t26-,27+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 486.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52944038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).