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

C23H22ClF6NO4S — CID 19970032

IUPAC2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2cccc(Cl)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H22ClF6NO4S/c1-36(33,34)35-8-6-21(16-3-2-4-19(24)13-16)5-7-31(14-21)20(32)11-15-9-17(22(25,26)27)12-18(10-15)23(28,29)30/h2-4,9-10,12-13H,5-8,11,14H2,1H3
InChIKeyIZOAMJYLQZOAHZ-UHFFFAOYSA-N
MW557.94 g/mol
LogP5.46
Rot. Bonds7

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

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970032) has the molecular formula C23H22ClF6NO4S and a molecular weight of 557.94 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970032
Molecular FormulaC23H22ClF6NO4S
Molecular Weight557.94 g/mol
Exact Mass557.09
IUPAC Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2cccc(Cl)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H22ClF6NO4S/c1-36(33,34)35-8-6-21(16-3-2-4-19(24)13-16)5-7-31(14-21)20(32)11-15-9-17(22(25,26)27)12-18(10-15)23(28,29)30/h2-4,9-10,12-13H,5-8,11,14H2,1H3
InChIKeyIZOAMJYLQZOAHZ-UHFFFAOYSA-N
XLogP5.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.94
LogP ≤ 55.46
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-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970032) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2cccc(Cl)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is IZOAMJYLQZOAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF6NO4S/c1-36(33,34)35-8-6-21(16-3-2-4-19(24)13-16)5-7-31(14-21)20(32)11-15-9-17(22(25,26)27)12-18(10-15)23(28,29)30/h2-4,9-10,12-13H,5-8,11,14H2,1H3.
What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 557.94 g/mol, XLogP of 5.46, 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-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).