(2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione

C22H30F2N2O3 — CID 143478549

IUPAC(2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESC[C@@H](C(=O)N1CCC(c2ccc(C(C)(F)F)cc2)CC1)[C@@H](O)C(=O)N1CCCC1
InChIInChI=1S/C22H30F2N2O3/c1-15(19(27)21(29)25-11-3-4-12-25)20(28)26-13-9-17(10-14-26)16-5-7-18(8-6-16)22(2,23)24/h5-8,15,17,19,27H,3-4,9-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyYCOPZQKUQABMTI-DNVCBOLYSA-N
MW408.49 g/mol
LogP3.12
Rot. Bonds5

About (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione

(2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione (PubChem CID 143478549) has the molecular formula C22H30F2N2O3 and a molecular weight of 408.49 g/mol. Its IUPAC name is (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione
PubChem CID143478549
Molecular FormulaC22H30F2N2O3
Molecular Weight408.49 g/mol
Exact Mass408.22
IUPAC Name(2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESC[C@@H](C(=O)N1CCC(c2ccc(C(C)(F)F)cc2)CC1)[C@@H](O)C(=O)N1CCCC1
InChIInChI=1S/C22H30F2N2O3/c1-15(19(27)21(29)25-11-3-4-12-25)20(28)26-13-9-17(10-14-26)16-5-7-18(8-6-16)22(2,23)24/h5-8,15,17,19,27H,3-4,9-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyYCOPZQKUQABMTI-DNVCBOLYSA-N
XLogP3.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-hydroxy-3-methyl-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butanamide
CID 162583231
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
(2R)-2-amino-1-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 119322388
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
4-(4-tert-butylphenyl)-1-propan-2-ylpiperidine
CID 69030309
N-[2-[4-(4-tert-butylphenyl)piperidine-1-carbonyl]butyl]propanamide
CID 166767484
2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-phenylphenyl)piperidin-1-yl]butanamide
CID 23585285
2-amino-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 110481433
(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 119313373
3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 167935858
1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 126749255
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione?
The IUPAC name of (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione (CID 143478549) is (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione.
What is the SMILES notation for (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione?
The canonical SMILES for (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione is C[C@@H](C(=O)N1CCC(c2ccc(C(C)(F)F)cc2)CC1)[C@@H](O)C(=O)N1CCCC1.
What is the InChIKey of (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione?
The InChIKey is YCOPZQKUQABMTI-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H30F2N2O3/c1-15(19(27)21(29)25-11-3-4-12-25)20(28)26-13-9-17(10-14-26)16-5-7-18(8-6-16)22(2,23)24/h5-8,15,17,19,27H,3-4,9-14H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione?
(2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione has a molecular weight of 408.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 143478549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).