3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide

C32H37F2N3O4 — CID 11848528

IUPAC3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide
SMILESCCCCN(C)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CC(O)(c3ccccc3)CN2)c1
InChIInChI=1S/C32H37F2N3O4/c1-3-4-13-37(2)31(40)23-10-8-9-22(17-23)30(39)36-27(16-21-14-25(33)18-26(34)15-21)29(38)28-19-32(41,20-35-28)24-11-6-5-7-12-24/h5-12,14-15,17-18,27-29,35,38,41H,3-4,13,16,19-20H2,1-2H3,(H,36,39)/t27-,28+,29-,32?/m0/s1
InChIKeyUSRGROZKRRJGQT-KQDUJMBLSA-N
MW565.66 g/mol
LogP3.79
Rot. Bonds11

About 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide

3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 11848528) has the molecular formula C32H37F2N3O4 and a molecular weight of 565.66 g/mol. Its IUPAC name is 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide
PubChem CID11848528
Molecular FormulaC32H37F2N3O4
Molecular Weight565.66 g/mol
Exact Mass565.28
IUPAC Name3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide
SMILESCCCCN(C)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CC(O)(c3ccccc3)CN2)c1
InChIInChI=1S/C32H37F2N3O4/c1-3-4-13-37(2)31(40)23-10-8-9-22(17-23)30(39)36-27(16-21-14-25(33)18-26(34)15-21)29(38)28-19-32(41,20-35-28)24-11-6-5-7-12-24/h5-12,14-15,17-18,27-29,35,38,41H,3-4,13,16,19-20H2,1-2H3,(H,36,39)/t27-,28+,29-,32?/m0/s1
InChIKeyUSRGROZKRRJGQT-KQDUJMBLSA-N
XLogP3.79
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide (CID 11848528) is 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide is CCCCN(C)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CC(O)(c3ccccc3)CN2)c1.
What is the InChIKey of 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is USRGROZKRRJGQT-KQDUJMBLSA-N. The full InChI is InChI=1S/C32H37F2N3O4/c1-3-4-13-37(2)31(40)23-10-8-9-22(17-23)30(39)36-27(16-21-14-25(33)18-26(34)15-21)29(38)28-19-32(41,20-35-28)24-11-6-5-7-12-24/h5-12,14-15,17-18,27-29,35,38,41H,3-4,13,16,19-20H2,1-2H3,(H,36,39)/t27-,28+,29-,32?/m0/s1.
What are the key properties of 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide?
3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 565.66 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-hydroxy-4-phenylpyrrolidin-2-yl]propan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11848528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).