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

C27H31F6NO4S — CID 19970118

IUPAC2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1CC
InChIInChI=1S/C27H31F6NO4S/c1-4-19-6-7-21(15-20(19)5-2)25(9-11-38-39(3,36)37)8-10-34(17-25)24(35)14-18-12-22(26(28,29)30)16-23(13-18)27(31,32)33/h6-7,12-13,15-16H,4-5,8-11,14,17H2,1-3H3
InChIKeyIAPXMTXAYXGAMM-UHFFFAOYSA-N
MW579.60 g/mol
LogP5.93
Rot. Bonds9

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

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970118) has the molecular formula C27H31F6NO4S and a molecular weight of 579.60 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970118
Molecular FormulaC27H31F6NO4S
Molecular Weight579.60 g/mol
Exact Mass579.19
IUPAC Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1CC
InChIInChI=1S/C27H31F6NO4S/c1-4-19-6-7-21(15-20(19)5-2)25(9-11-38-39(3,36)37)8-10-34(17-25)24(35)14-18-12-22(26(28,29)30)16-23(13-18)27(31,32)33/h6-7,12-13,15-16H,4-5,8-11,14,17H2,1-3H3
InChIKeyIAPXMTXAYXGAMM-UHFFFAOYSA-N
XLogP5.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.93
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-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970118) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is CCc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1CC.
What is the InChIKey of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is IAPXMTXAYXGAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO4S/c1-4-19-6-7-21(15-20(19)5-2)25(9-11-38-39(3,36)37)8-10-34(17-25)24(35)14-18-12-22(26(28,29)30)16-23(13-18)27(31,32)33/h6-7,12-13,15-16H,4-5,8-11,14,17H2,1-3H3.
What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 579.60 g/mol, XLogP of 5.93, 9 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-(3,4-diethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).