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

C30H35F2N3O3 — CID 59167950

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

1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59167950) has the molecular formula C30H35F2N3O3 and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 59167950
• Molecular Formula: C30H35F2N3O3
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.26
• IUPAC Name: 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-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(O)c2ccc(C)cn2)c1
• InChI: InChI=1S/C30H35F2N3O3/c1-5-9-35(10-6-2)30(38)23-12-20(4)11-22(16-23)29(37)34-27(15-21-13-24(31)17-25(32)14-21)28(36)26-8-7-19(3)18-33-26/h7-8,11-14,16-18,27-28,36H,5-6,9-10,15H2,1-4H3,(H,34,37)/t27-,28?/m0/s1
• InChIKey: LEZVTJZLOUQQDV-MBMZGMDYSA-N
• XLogP: 5.31
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59167950) is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-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(O)c2ccc(C)cn2)c1.

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

The InChIKey is LEZVTJZLOUQQDV-MBMZGMDYSA-N. The full InChI is InChI=1S/C30H35F2N3O3/c1-5-9-35(10-6-2)30(38)23-12-20(4)11-22(16-23)29(37)34-27(15-21-13-24(31)17-25(32)14-21)28(36)26-8-7-19(3)18-33-26/h7-8,11-14,16-18,27-28,36H,5-6,9-10,15H2,1-4H3,(H,34,37)/t27-,28?/m0/s1.

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

1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 523.62 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59167950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).