[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride

C29H39ClF2N2O3 — CID 46203843

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C2(O)[C@H](C)CN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C[C@@H]2C)cc1.Cl
InChIInChI=1S/C29H38F2N2O3.ClH/c1-18-14-32(15-19(2)29(18,35)20-7-10-22(36-6)11-8-20)27(34)25-17-33(28(3,4)5)16-24(25)23-12-9-21(30)13-26(23)31;/h7-13,18-19,24-25,35H,14-17H2,1-6H3;1H/t18-,19+,24-,25+,29?;/m0./s1
InChIKeyJQMUIVORJFXTCQ-URYXXWPASA-N
MW537.09 g/mol
LogP5.21
Rot. Bonds4

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride (PubChem CID 46203843) has the molecular formula C29H39ClF2N2O3 and a molecular weight of 537.09 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
PubChem CID46203843
Molecular FormulaC29H39ClF2N2O3
Molecular Weight537.09 g/mol
Exact Mass536.26
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C2(O)[C@H](C)CN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C[C@@H]2C)cc1.Cl
InChIInChI=1S/C29H38F2N2O3.ClH/c1-18-14-32(15-19(2)29(18,35)20-7-10-22(36-6)11-8-20)27(34)25-17-33(28(3,4)5)16-24(25)23-12-9-21(30)13-26(23)31;/h7-13,18-19,24-25,35H,14-17H2,1-6H3;1H/t18-,19+,24-,25+,29?;/m0./s1
InChIKeyJQMUIVORJFXTCQ-URYXXWPASA-N
XLogP5.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride with MolForge

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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-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride (CID 46203843) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride is COc1ccc(C2(O)[C@H](C)CN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C[C@@H]2C)cc1.Cl.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
The InChIKey is JQMUIVORJFXTCQ-URYXXWPASA-N. The full InChI is InChI=1S/C29H38F2N2O3.ClH/c1-18-14-32(15-19(2)29(18,35)20-7-10-22(36-6)11-8-20)27(34)25-17-33(28(3,4)5)16-24(25)23-12-9-21(30)13-26(23)31;/h7-13,18-19,24-25,35H,14-17H2,1-6H3;1H/t18-,19+,24-,25+,29?;/m0./s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride has a molecular weight of 537.09 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-4-(4-methoxyphenyl)-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 46203843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).