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

C29H40F2N2O3 — CID 45487004

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

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45487004) has the molecular formula C29H40F2N2O3 and a molecular weight of 502.65 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 45487004
• Molecular Formula: C29H40F2N2O3
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.30
• IUPAC Name: N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)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(c2cccc(C(C)(C)C)c2)CCC(CO)CC1
• InChI: InChI=1S/C29H40F2N2O3/c1-19(35)33-26(14-21-12-24(30)16-25(31)13-21)27(36)17-32-29(10-8-20(18-34)9-11-29)23-7-5-6-22(15-23)28(2,3)4/h5-7,12-13,15-16,20,26-27,32,34,36H,8-11,14,17-18H2,1-4H3,(H,33,35)/t20?,26-,27+,29?/m0/s1
• InChIKey: UITAFDSBPXSWKK-CFCRIGSDSA-N
• XLogP: 4.34
• TPSA: 81.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45487004) is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)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(c2cccc(C(C)(C)C)c2)CCC(CO)CC1.

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

The InChIKey is UITAFDSBPXSWKK-CFCRIGSDSA-N. The full InChI is InChI=1S/C29H40F2N2O3/c1-19(35)33-26(14-21-12-24(30)16-25(31)13-21)27(36)17-32-29(10-8-20(18-34)9-11-29)23-7-5-6-22(15-23)28(2,3)4/h5-7,12-13,15-16,20,26-27,32,34,36H,8-11,14,17-18H2,1-4H3,(H,33,35)/t20?,26-,27+,29?/m0/s1.

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

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 502.65 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45487004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).