1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C29H33F2N3O3 — CID 90125639

About 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 90125639) has the molecular formula C29H33F2N3O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 90125639
• Molecular Formula: C29H33F2N3O3
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)c2ccccn2)c1
• InChI: InChI=1S/C29H33F2N3O3/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20/h6-9,12-15,17-18,26-27,35H,4-5,10-11,16H2,1-3H3,(H,33,36)/t26-,27+/m0/s1
• InChIKey: LPUZLWNVVVFMHG-RRPNLBNLSA-N
• XLogP: 5.01
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 90125639) is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)c2ccccn2)c1.

What is the InChIKey of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is LPUZLWNVVVFMHG-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H33F2N3O3/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20/h6-9,12-15,17-18,26-27,35H,4-5,10-11,16H2,1-3H3,(H,33,36)/t26-,27+/m0/s1.

What are the key properties of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 509.60 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 90125639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).