4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate

C35H42F3N3O7S — CID 87168275

IUPAC4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC(F)(F)C4)c(F)c3)cc2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H34F3N3O4.C7H8O3S/c1-18(2)37-27(36)33-12-9-23(10-13-33)38-22-7-5-19(6-8-22)20-3-4-21(24(29)15-20)16-25(32)26(35)34-14-11-28(30,31)17-34;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,15,18,23,25H,9-14,16-17,32H2,1-2H3;2-5H,1H3,(H,8,9,10)/t25-;/m0./s1
InChIKeyYHXVZCCTZBFOCV-UQIIZPHYSA-N
MW705.80 g/mol
LogP5.86
Rot. Bonds8

About 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate

4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate (PubChem CID 87168275) has the molecular formula C35H42F3N3O7S and a molecular weight of 705.80 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate
PubChem CID87168275
Molecular FormulaC35H42F3N3O7S
Molecular Weight705.80 g/mol
Exact Mass705.27
IUPAC Name4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC(F)(F)C4)c(F)c3)cc2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H34F3N3O4.C7H8O3S/c1-18(2)37-27(36)33-12-9-23(10-13-33)38-22-7-5-19(6-8-22)20-3-4-21(24(29)15-20)16-25(32)26(35)34-14-11-28(30,31)17-34;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,15,18,23,25H,9-14,16-17,32H2,1-2H3;2-5H,1H3,(H,8,9,10)/t25-;/m0./s1
InChIKeyYHXVZCCTZBFOCV-UQIIZPHYSA-N
XLogP5.86
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate (CID 87168275) is 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC(F)(F)C4)c(F)c3)cc2)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is YHXVZCCTZBFOCV-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H34F3N3O4.C7H8O3S/c1-18(2)37-27(36)33-12-9-23(10-13-33)38-22-7-5-19(6-8-22)20-3-4-21(24(29)15-20)16-25(32)26(35)34-14-11-28(30,31)17-34;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,15,18,23,25H,9-14,16-17,32H2,1-2H3;2-5H,1H3,(H,8,9,10)/t25-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate?
4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 705.80 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;propan-2-yl 4-[4-[4-[(2S)-2-amino-3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 87168275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).