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

C23H21F8NO4S — CID 19970137

IUPAC2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(F)c(F)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H21F8NO4S/c1-37(34,35)36-7-5-21(15-2-3-18(24)19(25)12-15)4-6-32(13-21)20(33)10-14-8-16(22(26,27)28)11-17(9-14)23(29,30)31/h2-3,8-9,11-12H,4-7,10,13H2,1H3
InChIKeyNVBQFVIMDAOXLV-UHFFFAOYSA-N
MW559.48 g/mol
LogP5.08
Rot. Bonds7

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

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970137) has the molecular formula C23H21F8NO4S and a molecular weight of 559.48 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970137
Molecular FormulaC23H21F8NO4S
Molecular Weight559.48 g/mol
Exact Mass559.11
IUPAC Name2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(F)c(F)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H21F8NO4S/c1-37(34,35)36-7-5-21(15-2-3-18(24)19(25)12-15)4-6-32(13-21)20(33)10-14-8-16(22(26,27)28)11-17(9-14)23(29,30)31/h2-3,8-9,11-12H,4-7,10,13H2,1H3
InChIKeyNVBQFVIMDAOXLV-UHFFFAOYSA-N
XLogP5.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 55.08
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-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970137) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(F)c(F)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-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is NVBQFVIMDAOXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F8NO4S/c1-37(34,35)36-7-5-21(15-2-3-18(24)19(25)12-15)4-6-32(13-21)20(33)10-14-8-16(22(26,27)28)11-17(9-14)23(29,30)31/h2-3,8-9,11-12H,4-7,10,13H2,1H3.
What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 559.48 g/mol, XLogP of 5.08, 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-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).