2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate

C24H25F6NO4S — CID 19970092

IUPAC2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C24H25F6NO4S/c1-16-3-5-18(6-4-16)22(8-10-35-36(2,33)34)7-9-31(15-22)21(32)13-17-11-19(23(25,26)27)14-20(12-17)24(28,29)30/h3-6,11-12,14H,7-10,13,15H2,1-2H3
InChIKeyMERHRYZMEVSRCQ-UHFFFAOYSA-N
MW537.52 g/mol
LogP5.11
Rot. Bonds7

About 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970092) has the molecular formula C24H25F6NO4S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970092
Molecular FormulaC24H25F6NO4S
Molecular Weight537.52 g/mol
Exact Mass537.14
IUPAC Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C24H25F6NO4S/c1-16-3-5-18(6-4-16)22(8-10-35-36(2,33)34)7-9-31(15-22)21(32)13-17-11-19(23(25,26)27)14-20(12-17)24(28,29)30/h3-6,11-12,14H,7-10,13,15H2,1-2H3
InChIKeyMERHRYZMEVSRCQ-UHFFFAOYSA-N
XLogP5.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970092) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is Cc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is MERHRYZMEVSRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO4S/c1-16-3-5-18(6-4-16)22(8-10-35-36(2,33)34)7-9-31(15-22)21(32)13-17-11-19(23(25,26)27)14-20(12-17)24(28,29)30/h3-6,11-12,14H,7-10,13,15H2,1-2H3.
What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 537.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).