[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone

C25H38F2N2O2 — CID 46885816

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone
SMILESCCCC1(O)[C@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H]1C
InChIInChI=1S/C25H38F2N2O2/c1-7-10-25(31)16(2)12-28(13-17(25)3)23(30)21-15-29(24(4,5)6)14-20(21)19-9-8-18(26)11-22(19)27/h8-9,11,16-17,20-21,31H,7,10,12-15H2,1-6H3/t16-,17+,20-,21+,25?/m0/s1
InChIKeyBQZXWVJPEGSSMW-JXKGDWNZSA-N
MW436.59 g/mol
LogP4.42
Rot. Bonds4

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone (PubChem CID 46885816) has the molecular formula C25H38F2N2O2 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone
PubChem CID46885816
Molecular FormulaC25H38F2N2O2
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone
SMILESCCCC1(O)[C@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H]1C
InChIInChI=1S/C25H38F2N2O2/c1-7-10-25(31)16(2)12-28(13-17(25)3)23(30)21-15-29(24(4,5)6)14-20(21)19-9-8-18(26)11-22(19)27/h8-9,11,16-17,20-21,31H,7,10,12-15H2,1-6H3/t16-,17+,20-,21+,25?/m0/s1
InChIKeyBQZXWVJPEGSSMW-JXKGDWNZSA-N
XLogP4.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone (CID 46885816) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone is CCCC1(O)[C@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H]1C.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone?
The InChIKey is BQZXWVJPEGSSMW-JXKGDWNZSA-N. The full InChI is InChI=1S/C25H38F2N2O2/c1-7-10-25(31)16(2)12-28(13-17(25)3)23(30)21-15-29(24(4,5)6)14-20(21)19-9-8-18(26)11-22(19)27/h8-9,11,16-17,20-21,31H,7,10,12-15H2,1-6H3/t16-,17+,20-,21+,25?/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone has a molecular weight of 436.59 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-propylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).