3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide

C23H26F3N3O2 — CID 141480946

IUPAC3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide
SMILESCC1CCCC(NC(=O)Nc2cc(NC(=O)CC(F)(F)F)ccc2-c2ccccc2)C1
InChIInChI=1S/C23H26F3N3O2/c1-15-6-5-9-17(12-15)28-22(31)29-20-13-18(27-21(30)14-23(24,25)26)10-11-19(20)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,17H,5-6,9,12,14H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyIBZXVOAWFGXFGS-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.94
Rot. Bonds5

About 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide

3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide (PubChem CID 141480946) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide
PubChem CID141480946
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide
SMILESCC1CCCC(NC(=O)Nc2cc(NC(=O)CC(F)(F)F)ccc2-c2ccccc2)C1
InChIInChI=1S/C23H26F3N3O2/c1-15-6-5-9-17(12-15)28-22(31)29-20-13-18(27-21(30)14-23(24,25)26)10-11-19(20)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,17H,5-6,9,12,14H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyIBZXVOAWFGXFGS-UHFFFAOYSA-N
XLogP5.94
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide (CID 141480946) is 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide is CC1CCCC(NC(=O)Nc2cc(NC(=O)CC(F)(F)F)ccc2-c2ccccc2)C1.
What is the InChIKey of 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide?
The InChIKey is IBZXVOAWFGXFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-15-6-5-9-17(12-15)28-22(31)29-20-13-18(27-21(30)14-23(24,25)26)10-11-19(20)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,17H,5-6,9,12,14H2,1H3,(H,27,30)(H2,28,29,31).
What are the key properties of 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide?
3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide has a molecular weight of 433.47 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[3-[(3-methylcyclohexyl)carbamoylamino]-4-phenylphenyl]propanamide is sourced from PubChem (CID 141480946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).