8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C34H43F2N3O3 — CID 67368469

IUPAC8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2CCC3(CCN(C(C(=O)C4CCC(F)(F)CC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C34H43F2N3O3/c1-42-27-9-7-24(8-10-27)23-39-20-17-33(32(39)41)15-18-38(19-16-33)30(31(40)26-11-13-34(35,36)14-12-26)29-22-37-21-28(29)25-5-3-2-4-6-25/h2-10,26,28-30,37H,11-23H2,1H3/t28-,29-,30?/m1/s1
InChIKeyDVKAUYHEOQWDQS-HPSQJEMFSA-N
MW579.73 g/mol
LogP5.28
Rot. Bonds8

About 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67368469) has the molecular formula C34H43F2N3O3 and a molecular weight of 579.73 g/mol. Its IUPAC name is 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67368469
Molecular FormulaC34H43F2N3O3
Molecular Weight579.73 g/mol
Exact Mass579.33
IUPAC Name8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2CCC3(CCN(C(C(=O)C4CCC(F)(F)CC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C34H43F2N3O3/c1-42-27-9-7-24(8-10-27)23-39-20-17-33(32(39)41)15-18-38(19-16-33)30(31(40)26-11-13-34(35,36)14-12-26)29-22-37-21-28(29)25-5-3-2-4-6-25/h2-10,26,28-30,37H,11-23H2,1H3/t28-,29-,30?/m1/s1
InChIKeyDVKAUYHEOQWDQS-HPSQJEMFSA-N
XLogP5.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67368469) is 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(CN2CCC3(CCN(C(C(=O)C4CCC(F)(F)CC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is DVKAUYHEOQWDQS-HPSQJEMFSA-N. The full InChI is InChI=1S/C34H43F2N3O3/c1-42-27-9-7-24(8-10-27)23-39-20-17-33(32(39)41)15-18-38(19-16-33)30(31(40)26-11-13-34(35,36)14-12-26)29-22-37-21-28(29)25-5-3-2-4-6-25/h2-10,26,28-30,37H,11-23H2,1H3/t28-,29-,30?/m1/s1.
What are the key properties of 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 579.73 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67368469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).