[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone

C27H35ClFN3O — CID 171770727

IUPAC[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)C[C@H](C)N1c1ccc(F)cc1
InChIInChI=1S/C27H35ClFN3O/c1-18-14-30(15-19(2)32(18)23-12-10-22(29)11-13-23)26(33)25-17-31(27(3,4)5)16-24(25)20-6-8-21(28)9-7-20/h6-13,18-19,24-25H,14-17H2,1-5H3/t18-,19+,24-,25+/m0/s1
InChIKeyPQVHTRPVDURXAC-BWSHLYMBSA-N
MW472.05 g/mol
LogP5.42
Rot. Bonds3

About [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 171770727) has the molecular formula C27H35ClFN3O and a molecular weight of 472.05 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID171770727
Molecular FormulaC27H35ClFN3O
Molecular Weight472.05 g/mol
Exact Mass471.25
IUPAC Name[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)C[C@H](C)N1c1ccc(F)cc1
InChIInChI=1S/C27H35ClFN3O/c1-18-14-30(15-19(2)32(18)23-12-10-22(29)11-13-23)26(33)25-17-31(27(3,4)5)16-24(25)20-6-8-21(28)9-7-20/h6-13,18-19,24-25H,14-17H2,1-5H3/t18-,19+,24-,25+/m0/s1
InChIKeyPQVHTRPVDURXAC-BWSHLYMBSA-N
XLogP5.42
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 175627757
[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 174328620
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 67357441
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770693
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770695
[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
CID 171770705
1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 67463353
(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237779
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130987
[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone
CID 143937814
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175476106

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone (CID 171770727) is [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)C[C@H](C)N1c1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is PQVHTRPVDURXAC-BWSHLYMBSA-N. The full InChI is InChI=1S/C27H35ClFN3O/c1-18-14-30(15-19(2)32(18)23-12-10-22(29)11-13-23)26(33)25-17-31(27(3,4)5)16-24(25)20-6-8-21(28)9-7-20/h6-13,18-19,24-25H,14-17H2,1-5H3/t18-,19+,24-,25+/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 472.05 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 171770727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).