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

C25H38F2N2O2 — CID 46885817

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone
SMILESCC(C)C1(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/c1-15(2)25(31)16(3)11-28(12-17(25)4)23(30)21-14-29(24(5,6)7)13-20(21)19-9-8-18(26)10-22(19)27/h8-10,15-17,20-21,31H,11-14H2,1-7H3/t16-,17+,20-,21+,25?/m0/s1
InChIKeyBEBVWPGZDHLIHL-JXKGDWNZSA-N
MW436.59 g/mol
LogP4.28
Rot. Bonds3

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone (PubChem CID 46885817) 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]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone
PubChem CID46885817
Molecular FormulaC25H38F2N2O2
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone
SMILESCC(C)C1(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/c1-15(2)25(31)16(3)11-28(12-17(25)4)23(30)21-14-29(24(5,6)7)13-20(21)19-9-8-18(26)10-22(19)27/h8-10,15-17,20-21,31H,11-14H2,1-7H3/t16-,17+,20-,21+,25?/m0/s1
InChIKeyBEBVWPGZDHLIHL-JXKGDWNZSA-N
XLogP4.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.28
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]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone (CID 46885817) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone is CC(C)C1(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]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone?
The InChIKey is BEBVWPGZDHLIHL-JXKGDWNZSA-N. The full InChI is InChI=1S/C25H38F2N2O2/c1-15(2)25(31)16(3)11-28(12-17(25)4)23(30)21-14-29(24(5,6)7)13-20(21)19-9-8-18(26)10-22(19)27/h8-10,15-17,20-21,31H,11-14H2,1-7H3/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]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone has a molecular weight of 436.59 g/mol, XLogP of 4.28, 3 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]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-propan-2-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).