N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide

C21H23F6N3O2 — CID 143903167

IUPACN-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide
SMILESO=C(CC1CCC(NC(=O)C2=NCCC2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F6N3O2/c22-20(23,24)13-9-14(21(25,26)27)11-16(10-13)29-18(31)8-12-3-5-15(6-4-12)30-19(32)17-2-1-7-28-17/h9-12,15H,1-8H2,(H,29,31)(H,30,32)
InChIKeyCIQBGBXMIWDOQR-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.96
Rot. Bonds5

About N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide

N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide (PubChem CID 143903167) has the molecular formula C21H23F6N3O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide
PubChem CID143903167
Molecular FormulaC21H23F6N3O2
Molecular Weight463.42 g/mol
Exact Mass463.17
IUPAC NameN-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide
SMILESO=C(CC1CCC(NC(=O)C2=NCCC2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F6N3O2/c22-20(23,24)13-9-14(21(25,26)27)11-16(10-13)29-18(31)8-12-3-5-15(6-4-12)30-19(32)17-2-1-7-28-17/h9-12,15H,1-8H2,(H,29,31)(H,30,32)
InChIKeyCIQBGBXMIWDOQR-UHFFFAOYSA-N
XLogP4.96
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(1-aminocyclopropyl)-cyclobutylidenemethyl]amino]cyclohexyl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 143903087
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide
CID 162600889
N-[(1R,2S)-2-amino-4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]cyclohexanecarboxamide
CID 140543782
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]acetamide
CID 130216413
2-[1-[2-(1-aminocyclohexyl)acetyl]piperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 51038641
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(1-methylpiperidine-2-carbonyl)azetidin-3-yl]acetamide
CID 88868071
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-piperidin-3-ylacetamide
CID 116699598
N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide
CID 69285577
N-cyclopropyl-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 24535194
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
6-N-cyclopropyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109093945
N'-(2-cyclohexylacetyl)-3,5-bis(trifluoromethyl)benzohydrazide
CID 3977040

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide?
The IUPAC name of N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide (CID 143903167) is N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide.
What is the SMILES notation for N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide?
The canonical SMILES for N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide is O=C(CC1CCC(NC(=O)C2=NCCC2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide?
The InChIKey is CIQBGBXMIWDOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N3O2/c22-20(23,24)13-9-14(21(25,26)27)11-16(10-13)29-18(31)8-12-3-5-15(6-4-12)30-19(32)17-2-1-7-28-17/h9-12,15H,1-8H2,(H,29,31)(H,30,32).
What are the key properties of N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide?
N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 143903167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).