(3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one

C29H46F2N2O3 — CID 58246529

IUPAC(3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)C[C@H](CNC)CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C29H46F2N2O3/c1-3-35-17-8-18-36-28(25-9-5-4-6-10-25)26-11-7-16-33(22-26)27(34)20-24(21-32-2)19-23-12-14-29(30,31)15-13-23/h4-6,9-10,23-24,26,28,32H,3,7-8,11-22H2,1-2H3/t24-,26-,28+/m1/s1
InChIKeyPUOLCOYNUOTXNO-INOCPDNRSA-N
MW508.69 g/mol
LogP5.85
Rot. Bonds14

About (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one

(3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 58246529) has the molecular formula C29H46F2N2O3 and a molecular weight of 508.69 g/mol. Its IUPAC name is (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name(3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
PubChem CID58246529
Molecular FormulaC29H46F2N2O3
Molecular Weight508.69 g/mol
Exact Mass508.35
IUPAC Name(3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)C[C@H](CNC)CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C29H46F2N2O3/c1-3-35-17-8-18-36-28(25-9-5-4-6-10-25)26-11-7-16-33(22-26)27(34)20-24(21-32-2)19-23-12-14-29(30,31)15-13-23/h4-6,9-10,23-24,26,28,32H,3,7-8,11-22H2,1-2H3/t24-,26-,28+/m1/s1
InChIKeyPUOLCOYNUOTXNO-INOCPDNRSA-N
XLogP5.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one (CID 58246529) is (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one is CCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)C[C@H](CNC)CC2CCC(F)(F)CC2)C1.
What is the InChIKey of (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is PUOLCOYNUOTXNO-INOCPDNRSA-N. The full InChI is InChI=1S/C29H46F2N2O3/c1-3-35-17-8-18-36-28(25-9-5-4-6-10-25)26-11-7-16-33(22-26)27(34)20-24(21-32-2)19-23-12-14-29(30,31)15-13-23/h4-6,9-10,23-24,26,28,32H,3,7-8,11-22H2,1-2H3/t24-,26-,28+/m1/s1.
What are the key properties of (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
(3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 508.69 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).