4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile

C29H35F2N3O2 — CID 46885713

IUPAC4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(C#N)cc1
InChIInChI=1S/C29H35F2N3O2/c1-18-14-33(15-19(2)29(18,36)21-8-6-20(13-32)7-9-21)27(35)25-17-34(28(3,4)5)16-24(25)23-11-10-22(30)12-26(23)31/h6-12,18-19,24-25,36H,14-17H2,1-5H3/t18-,19+,24-,25+,29?/m0/s1
InChIKeyOMZIXPUSHWZJEN-PZBHKAHISA-N
MW495.61 g/mol
LogP4.65
Rot. Bonds3

About 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile

4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile (PubChem CID 46885713) has the molecular formula C29H35F2N3O2 and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile
PubChem CID46885713
Molecular FormulaC29H35F2N3O2
Molecular Weight495.61 g/mol
Exact Mass495.27
IUPAC Name4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(C#N)cc1
InChIInChI=1S/C29H35F2N3O2/c1-18-14-33(15-19(2)29(18,36)21-8-6-20(13-32)7-9-21)27(35)25-17-34(28(3,4)5)16-24(25)23-11-10-22(30)12-26(23)31/h6-12,18-19,24-25,36H,14-17H2,1-5H3/t18-,19+,24-,25+,29?/m0/s1
InChIKeyOMZIXPUSHWZJEN-PZBHKAHISA-N
XLogP4.65
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 49861348
CID 49861348
1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
CID 153313896
Methanone, ((3S,4R)-4-(2,4-difluorophenyl)-1-(1,1-dimethylethyl)-3-pyrrolidinyl)((3R,5S)-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidinyl)-
CID 11328898
((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 46885323
((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885324
((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885325
((3S,4R,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)((3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl)methanone
CID 46885326
((3S,4R)-4-(2,4-difluorophenyl)-1-isopropylpyrrolidin-3-yl)((3S,4R,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885622
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885711
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885759
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885760
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885761

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile (CID 46885713) is 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile is C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile?
The InChIKey is OMZIXPUSHWZJEN-PZBHKAHISA-N. The full InChI is InChI=1S/C29H35F2N3O2/c1-18-14-33(15-19(2)29(18,36)21-8-6-20(13-32)7-9-21)27(35)25-17-34(28(3,4)5)16-24(25)23-11-10-22(30)12-26(23)31/h6-12,18-19,24-25,36H,14-17H2,1-5H3/t18-,19+,24-,25+,29?/m0/s1.
What are the key properties of 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile?
4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile has a molecular weight of 495.61 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-hydroxy-3,5-dimethylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 46885713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).