3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C32H46F2N2O4 — CID 58246612

IUPAC3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCOCCCO[C@@H](c1ccc(F)c(F)c1)[C@@H]1CCCN(c2c(C[C@H](CNC)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C32H46F2N2O4/c1-3-39-15-8-16-40-32(24-12-13-27(33)28(34)19-24)25-11-7-14-36(21-25)29-26(30(37)31(29)38)18-23(20-35-2)17-22-9-5-4-6-10-22/h12-13,19,22-23,25,32,35H,3-11,14-18,20-21H2,1-2H3/t23-,25-,32+/m1/s1
InChIKeyKQVKQCUJNMBAIZ-RBIBLWPWSA-N
MW560.73 g/mol
LogP5.31
Rot. Bonds15

About 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 58246612) has the molecular formula C32H46F2N2O4 and a molecular weight of 560.73 g/mol. Its IUPAC name is 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID58246612
Molecular FormulaC32H46F2N2O4
Molecular Weight560.73 g/mol
Exact Mass560.34
IUPAC Name3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCOCCCO[C@@H](c1ccc(F)c(F)c1)[C@@H]1CCCN(c2c(C[C@H](CNC)CC3CCCCC3)c(=O)c2=O)C1
InChIInChI=1S/C32H46F2N2O4/c1-3-39-15-8-16-40-32(24-12-13-27(33)28(34)19-24)25-11-7-14-36(21-25)29-26(30(37)31(29)38)18-23(20-35-2)17-22-9-5-4-6-10-22/h12-13,19,22-23,25,32,35H,3-11,14-18,20-21H2,1-2H3/t23-,25-,32+/m1/s1
InChIKeyKQVKQCUJNMBAIZ-RBIBLWPWSA-N
XLogP5.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 58246612) is 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is CCOCCCO[C@@H](c1ccc(F)c(F)c1)[C@@H]1CCCN(c2c(C[C@H](CNC)CC3CCCCC3)c(=O)c2=O)C1.
What is the InChIKey of 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is KQVKQCUJNMBAIZ-RBIBLWPWSA-N. The full InChI is InChI=1S/C32H46F2N2O4/c1-3-39-15-8-16-40-32(24-12-13-27(33)28(34)19-24)25-11-7-14-36(21-25)29-26(30(37)31(29)38)18-23(20-35-2)17-22-9-5-4-6-10-22/h12-13,19,22-23,25,32,35H,3-11,14-18,20-21H2,1-2H3/t23-,25-,32+/m1/s1.
What are the key properties of 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 560.73 g/mol, XLogP of 5.31, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58246612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).