[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone

C28H37F2N3O — CID 175627757

IUPAC[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2[C@H](C)CN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)C[C@@H]2C)cc1
InChIInChI=1S/C28H37F2N3O/c1-18-7-10-22(11-8-18)33-19(2)14-31(15-20(33)3)27(34)25-17-32(28(4,5)6)16-24(25)23-12-9-21(29)13-26(23)30/h7-13,19-20,24-25H,14-17H2,1-6H3/t19-,20+,24-,25+/m1/s1
InChIKeyMNXBICRXSURACK-GRADPPADSA-N
MW469.62 g/mol
LogP5.21
Rot. Bonds3

About [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone

[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 175627757) has the molecular formula C28H37F2N3O and a molecular weight of 469.62 g/mol. Its IUPAC name is [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID175627757
Molecular FormulaC28H37F2N3O
Molecular Weight469.62 g/mol
Exact Mass469.29
IUPAC Name[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2[C@H](C)CN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)C[C@@H]2C)cc1
InChIInChI=1S/C28H37F2N3O/c1-18-7-10-22(11-8-18)33-19(2)14-31(15-20(33)3)27(34)25-17-32(28(4,5)6)16-24(25)23-12-9-21(29)13-26(23)30/h7-13,19-20,24-25H,14-17H2,1-6H3/t19-,20+,24-,25+/m1/s1
InChIKeyMNXBICRXSURACK-GRADPPADSA-N
XLogP5.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(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) is [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2[C@H](C)CN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)C[C@@H]2C)cc1.
What is the InChIKey of [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is MNXBICRXSURACK-GRADPPADSA-N. The full InChI is InChI=1S/C28H37F2N3O/c1-18-7-10-22(11-8-18)33-19(2)14-31(15-20(33)3)27(34)25-17-32(28(4,5)6)16-24(25)23-12-9-21(29)13-26(23)30/h7-13,19-20,24-25H,14-17H2,1-6H3/t19-,20+,24-,25+/m1/s1.
What are the key properties of [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 469.62 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 175627757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).