[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate

C33H36ClF5N4O3 — CID 140609254

IUPAC[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C(OC(=O)C(F)(F)F)C2)n(-c2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C33H36ClF5N4O3/c1-18-12-22(7-9-26(18)34)43-28(13-19(2)40-43)20-10-11-42(29(14-20)46-31(45)33(37,38)39)30(44)25-17-41(32(3,4)5)16-24(25)23-8-6-21(35)15-27(23)36/h6-9,12-13,15,20,24-25,29H,10-11,14,16-17H2,1-5H3/t20?,24-,25+,29?/m0/s1
InChIKeyFOUTYELZBXSHJZ-BNNUHQRSSA-N
MW667.12 g/mol
LogP7.07
Rot. Bonds5

About [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate

[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140609254) has the molecular formula C33H36ClF5N4O3 and a molecular weight of 667.12 g/mol. Its IUPAC name is [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140609254
Molecular FormulaC33H36ClF5N4O3
Molecular Weight667.12 g/mol
Exact Mass666.24
IUPAC Name[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C(OC(=O)C(F)(F)F)C2)n(-c2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C33H36ClF5N4O3/c1-18-12-22(7-9-26(18)34)43-28(13-19(2)40-43)20-10-11-42(29(14-20)46-31(45)33(37,38)39)30(44)25-17-41(32(3,4)5)16-24(25)23-8-6-21(35)15-27(23)36/h6-9,12-13,15,20,24-25,29H,10-11,14,16-17H2,1-5H3/t20?,24-,25+,29?/m0/s1
InChIKeyFOUTYELZBXSHJZ-BNNUHQRSSA-N
XLogP7.07
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70685575
[(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 140609248
[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
CID 72837058
[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
CID 54769303
[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone
CID 70692197
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
CID 138628272
[(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
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate
CID 138659933
[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 142992963
N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide
CID 10008775
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate (CID 140609254) is [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate is Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)C(OC(=O)C(F)(F)F)C2)n(-c2ccc(Cl)c(C)c2)n1.
What is the InChIKey of [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is FOUTYELZBXSHJZ-BNNUHQRSSA-N. The full InChI is InChI=1S/C33H36ClF5N4O3/c1-18-12-22(7-9-26(18)34)43-28(13-19(2)40-43)20-10-11-42(29(14-20)46-31(45)33(37,38)39)30(44)25-17-41(32(3,4)5)16-24(25)23-8-6-21(35)15-27(23)36/h6-9,12-13,15,20,24-25,29H,10-11,14,16-17H2,1-5H3/t20?,24-,25+,29?/m0/s1.
What are the key properties of [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate?
[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 667.12 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140609254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).