2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide

C18H22F3NO4S — CID 87283140

IUPAC2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide
SMILESO=C(NC/C=C/c1cccc(S(=O)(=O)CC2(O)CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C18H22F3NO4S/c19-18(20,21)16(23)22-11-5-7-14-6-4-8-15(12-14)27(25,26)13-17(24)9-2-1-3-10-17/h4-8,12,24H,1-3,9-11,13H2,(H,22,23)/b7-5+
InChIKeyCCSYTYPILUBBEL-FNORWQNLSA-N
MW405.44 g/mol
LogP2.85
Rot. Bonds6

About 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide

2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide (PubChem CID 87283140) has the molecular formula C18H22F3NO4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide
PubChem CID87283140
Molecular FormulaC18H22F3NO4S
Molecular Weight405.44 g/mol
Exact Mass405.12
IUPAC Name2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide
SMILESO=C(NC/C=C/c1cccc(S(=O)(=O)CC2(O)CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C18H22F3NO4S/c19-18(20,21)16(23)22-11-5-7-14-6-4-8-15(12-14)27(25,26)13-17(24)9-2-1-3-10-17/h4-8,12,24H,1-3,9-11,13H2,(H,22,23)/b7-5+
InChIKeyCCSYTYPILUBBEL-FNORWQNLSA-N
XLogP2.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide (CID 87283140) is 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide is O=C(NC/C=C/c1cccc(S(=O)(=O)CC2(O)CCCCC2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide?
The InChIKey is CCSYTYPILUBBEL-FNORWQNLSA-N. The full InChI is InChI=1S/C18H22F3NO4S/c19-18(20,21)16(23)22-11-5-7-14-6-4-8-15(12-14)27(25,26)13-17(24)9-2-1-3-10-17/h4-8,12,24H,1-3,9-11,13H2,(H,22,23)/b7-5+.
What are the key properties of 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide?
2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide has a molecular weight of 405.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E)-3-[3-[(1-hydroxycyclohexyl)methylsulfonyl]phenyl]prop-2-enyl]acetamide is sourced from PubChem (CID 87283140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).