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

C35H37F2N3O3 — CID 59167975

About 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-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-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59167975) has the molecular formula C35H37F2N3O3 and a molecular weight of 585.70 g/mol. Its IUPAC name is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-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-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 59167975
• Molecular Formula: C35H37F2N3O3
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.28
• IUPAC Name: 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-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(-c3ccccc3)cn2)c1
• InChI: InChI=1S/C35H37F2N3O3/c1-4-13-40(14-5-2)35(43)28-16-23(3)15-27(20-28)34(42)39-32(19-24-17-29(36)21-30(37)18-24)33(41)31-12-11-26(22-38-31)25-9-7-6-8-10-25/h6-12,15-18,20-22,32-33,41H,4-5,13-14,19H2,1-3H3,(H,39,42)/t32-,33?/m0/s1
• InChIKey: CMBNDBUPUAMCEU-JEFWXSHNSA-N
• XLogP: 6.67
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	6.67
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-phenyl-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-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59167975) is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-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-phenyl-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-phenyl-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(-c3ccccc3)cn2)c1.

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

The InChIKey is CMBNDBUPUAMCEU-JEFWXSHNSA-N. The full InChI is InChI=1S/C35H37F2N3O3/c1-4-13-40(14-5-2)35(43)28-16-23(3)15-27(20-28)34(42)39-32(19-24-17-29(36)21-30(37)18-24)33(41)31-12-11-26(22-38-31)25-9-7-6-8-10-25/h6-12,15-18,20-22,32-33,41H,4-5,13-14,19H2,1-3H3,(H,39,42)/t32-,33?/m0/s1.

What are the key properties of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-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-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 585.70 g/mol, XLogP of 6.67, 12 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-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59167975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).