(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide

C30H40F3N3O2 — CID 142165833

IUPAC(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cc(F)ccc1C1CCN(C=O)CC1.CC(C)(C)N1CC[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C16H21FN2O2.C14H19F2N/c1-11(18-12(2)21)16-9-14(17)3-4-15(16)13-5-7-19(10-20)8-6-13;1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16/h3-4,9-11,13H,5-8H2,1-2H3,(H,18,21);4-5,8,10H,6-7,9H2,1-3H3/t;10-/m.0/s1
InChIKeyPDRMFVNPEHWLJW-CICJTZRQSA-N
MW531.66 g/mol
LogP5.91
Rot. Bonds5

About (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide

(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide (PubChem CID 142165833) has the molecular formula C30H40F3N3O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
PubChem CID142165833
Molecular FormulaC30H40F3N3O2
Molecular Weight531.66 g/mol
Exact Mass531.31
IUPAC Name(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cc(F)ccc1C1CCN(C=O)CC1.CC(C)(C)N1CC[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C16H21FN2O2.C14H19F2N/c1-11(18-12(2)21)16-9-14(17)3-4-15(16)13-5-7-19(10-20)8-6-13;1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16/h3-4,9-11,13H,5-8H2,1-2H3,(H,18,21);4-5,8,10H,6-7,9H2,1-3H3/t;10-/m.0/s1
InChIKeyPDRMFVNPEHWLJW-CICJTZRQSA-N
XLogP5.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
CID 143435697
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane
CID 143435632
1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide
CID 143183921
N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
CID 10278504
N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
CID 70896897
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 10304348
N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine;molecular hydrogen
CID 142165696
N-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 69245251
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043
N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide
CID 143183896
N-[1-[2-[8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-chlorophenyl]propyl]acetamide;hydrochloride
CID 173090188

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide?
The IUPAC name of (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide (CID 142165833) is (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide?
The canonical SMILES for (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide is CC(=O)NC(C)c1cc(F)ccc1C1CCN(C=O)CC1.CC(C)(C)N1CC[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide?
The InChIKey is PDRMFVNPEHWLJW-CICJTZRQSA-N. The full InChI is InChI=1S/C16H21FN2O2.C14H19F2N/c1-11(18-12(2)21)16-9-14(17)3-4-15(16)13-5-7-19(10-20)8-6-13;1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16/h3-4,9-11,13H,5-8H2,1-2H3,(H,18,21);4-5,8,10H,6-7,9H2,1-3H3/t;10-/m.0/s1.
What are the key properties of (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide?
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide has a molecular weight of 531.66 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 142165833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).