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

C26H29F6NO4S — CID 22866220

IUPAC2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C26H29F6NO4S/c1-18-5-7-20(8-6-18)24(10-12-37-38(2,35)36)9-3-4-11-33(17-24)23(34)15-19-13-21(25(27,28)29)16-22(14-19)26(30,31)32/h5-8,13-14,16H,3-4,9-12,15,17H2,1-2H3/t24-/m1/s1
InChIKeyPOHGHSYMXCYPLL-XMMPIXPASA-N
MW565.58 g/mol
LogP5.89
Rot. Bonds7

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

2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866220) has the molecular formula C26H29F6NO4S and a molecular weight of 565.58 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate
PubChem CID22866220
Molecular FormulaC26H29F6NO4S
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Name2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C26H29F6NO4S/c1-18-5-7-20(8-6-18)24(10-12-37-38(2,35)36)9-3-4-11-33(17-24)23(34)15-19-13-21(25(27,28)29)16-22(14-19)26(30,31)32/h5-8,13-14,16H,3-4,9-12,15,17H2,1-2H3/t24-/m1/s1
InChIKeyPOHGHSYMXCYPLL-XMMPIXPASA-N
XLogP5.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.89
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-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate (CID 22866220) is 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate is Cc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate?
The InChIKey is POHGHSYMXCYPLL-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29F6NO4S/c1-18-5-7-20(8-6-18)24(10-12-37-38(2,35)36)9-3-4-11-33(17-24)23(34)15-19-13-21(25(27,28)29)16-22(14-19)26(30,31)32/h5-8,13-14,16H,3-4,9-12,15,17H2,1-2H3/t24-/m1/s1.
What are the key properties of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate?
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate has a molecular weight of 565.58 g/mol, XLogP of 5.89, 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-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).