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

C25H27F6NO4S — CID 19970133

IUPAC2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)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)cc1C
InChIInChI=1S/C25H27F6NO4S/c1-16-4-5-19(10-17(16)2)23(7-9-36-37(3,34)35)6-8-32(15-23)22(33)13-18-11-20(24(26,27)28)14-21(12-18)25(29,30)31/h4-5,10-12,14H,6-9,13,15H2,1-3H3
InChIKeyKZRDQHHKDDJUCD-UHFFFAOYSA-N
MW551.55 g/mol
LogP5.42
Rot. Bonds7

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

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970133) has the molecular formula C25H27F6NO4S and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970133
Molecular FormulaC25H27F6NO4S
Molecular Weight551.55 g/mol
Exact Mass551.16
IUPAC Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)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)cc1C
InChIInChI=1S/C25H27F6NO4S/c1-16-4-5-19(10-17(16)2)23(7-9-36-37(3,34)35)6-8-32(15-23)22(33)13-18-11-20(24(26,27)28)14-21(12-18)25(29,30)31/h4-5,10-12,14H,6-9,13,15H2,1-3H3
InChIKeyKZRDQHHKDDJUCD-UHFFFAOYSA-N
XLogP5.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.42
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-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970133) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)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)cc1C.
What is the InChIKey of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is KZRDQHHKDDJUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO4S/c1-16-4-5-19(10-17(16)2)23(7-9-36-37(3,34)35)6-8-32(15-23)22(33)13-18-11-20(24(26,27)28)14-21(12-18)25(29,30)31/h4-5,10-12,14H,6-9,13,15H2,1-3H3.
What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 551.55 g/mol, XLogP of 5.42, 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-(3,4-dimethylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).