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

C25H25F8NO4S — CID 22866210

IUPAC2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(c2ccc(F)c(F)c2)CCCCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F8NO4S/c1-39(36,37)38-9-7-23(17-4-5-20(26)21(27)14-17)6-2-3-8-34(15-23)22(35)12-16-10-18(24(28,29)30)13-19(11-16)25(31,32)33/h4-5,10-11,13-14H,2-3,6-9,12,15H2,1H3/t23-/m1/s1
InChIKeyWWVAZNZAHTULLA-HSZRJFAPSA-N
MW587.53 g/mol
LogP5.86
Rot. Bonds7

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

2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866210) has the molecular formula C25H25F8NO4S and a molecular weight of 587.53 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate
PubChem CID22866210
Molecular FormulaC25H25F8NO4S
Molecular Weight587.53 g/mol
Exact Mass587.14
IUPAC Name2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(c2ccc(F)c(F)c2)CCCCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F8NO4S/c1-39(36,37)38-9-7-23(17-4-5-20(26)21(27)14-17)6-2-3-8-34(15-23)22(35)12-16-10-18(24(28,29)30)13-19(11-16)25(31,32)33/h4-5,10-11,13-14H,2-3,6-9,12,15H2,1H3/t23-/m1/s1
InChIKeyWWVAZNZAHTULLA-HSZRJFAPSA-N
XLogP5.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 55.86
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-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate (CID 22866210) is 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@]1(c2ccc(F)c(F)c2)CCCCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate?
The InChIKey is WWVAZNZAHTULLA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25F8NO4S/c1-39(36,37)38-9-7-23(17-4-5-20(26)21(27)14-17)6-2-3-8-34(15-23)22(35)12-16-10-18(24(28,29)30)13-19(11-16)25(31,32)33/h4-5,10-11,13-14H,2-3,6-9,12,15H2,1H3/t23-/m1/s1.
What are the key properties of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate?
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate has a molecular weight of 587.53 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).