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

C37H41F2N3O3 — CID 71173908

IUPAC1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(Cc3cccc(C)c3)cn2)c1
InChIInChI=1S/C37H41F2N3O3/c1-5-12-42(13-6-2)37(45)30-16-25(4)15-29(21-30)36(44)41-34(20-28-18-31(38)22-32(39)19-28)35(43)33-11-10-27(23-40-33)17-26-9-7-8-24(3)14-26/h7-11,14-16,18-19,21-23,34-35,43H,5-6,12-13,17,20H2,1-4H3,(H,41,44)/t34-,35?/m0/s1
InChIKeyVJHDPZZXOYLULZ-SFCXHYMASA-N
MW613.75 g/mol
LogP6.90
Rot. Bonds13

About 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 71173908) has the molecular formula C37H41F2N3O3 and a molecular weight of 613.75 g/mol. Its IUPAC name is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID71173908
Molecular FormulaC37H41F2N3O3
Molecular Weight613.75 g/mol
Exact Mass613.31
IUPAC Name1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(Cc3cccc(C)c3)cn2)c1
InChIInChI=1S/C37H41F2N3O3/c1-5-12-42(13-6-2)37(45)30-16-25(4)15-29(21-30)36(44)41-34(20-28-18-31(38)22-32(39)19-28)35(43)33-11-10-27(23-40-33)17-26-9-7-8-24(3)14-26/h7-11,14-16,18-19,21-23,34-35,43H,5-6,12-13,17,20H2,1-4H3,(H,41,44)/t34-,35?/m0/s1
InChIKeyVJHDPZZXOYLULZ-SFCXHYMASA-N
XLogP6.90
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 71173908) is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)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-[(3-methylphenyl)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-[(3-methylphenyl)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(Cc3cccc(C)c3)cn2)c1.
What is the InChIKey of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is VJHDPZZXOYLULZ-SFCXHYMASA-N. The full InChI is InChI=1S/C37H41F2N3O3/c1-5-12-42(13-6-2)37(45)30-16-25(4)15-29(21-30)36(44)41-34(20-28-18-31(38)22-32(39)19-28)35(43)33-11-10-27(23-40-33)17-26-9-7-8-24(3)14-26/h7-11,14-16,18-19,21-23,34-35,43H,5-6,12-13,17,20H2,1-4H3,(H,41,44)/t34-,35?/m0/s1.
What are the key properties of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 613.75 g/mol, XLogP of 6.90, 13 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-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71173908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).