N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide

C21H19F6N3O2 — CID 175622466

IUPACN-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2CC=C(Nc3cc(C(F)(F)F)nc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H19F6N3O2/c1-32-16-4-2-3-12(9-16)19(31)29-14-7-5-13(6-8-14)28-15-10-17(20(22,23)24)30-18(11-15)21(25,26)27/h2-5,9-11,14H,6-8H2,1H3,(H,28,30)(H,29,31)/t14-/m1/s1
InChIKeyGOXVTLCBRDXIJF-CQSZACIVSA-N
MW459.39 g/mol
LogP5.41
Rot. Bonds5

About N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide

N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide (PubChem CID 175622466) has the molecular formula C21H19F6N3O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide
PubChem CID175622466
Molecular FormulaC21H19F6N3O2
Molecular Weight459.39 g/mol
Exact Mass459.14
IUPAC NameN-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2CC=C(Nc3cc(C(F)(F)F)nc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H19F6N3O2/c1-32-16-4-2-3-12(9-16)19(31)29-14-7-5-13(6-8-14)28-15-10-17(20(22,23)24)30-18(11-15)21(25,26)27/h2-5,9-11,14H,6-8H2,1H3,(H,28,30)(H,29,31)/t14-/m1/s1
InChIKeyGOXVTLCBRDXIJF-CQSZACIVSA-N
XLogP5.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide with MolForge

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Related Compounds

N-cyclopropyl-3-methoxybenzamide
CID 900156
methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498
N-(4-cyanocyclohexyl)-3-methoxybenzamide
CID 115270167
N-cyclopropyl-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
CID 30772760
N-(2-tert-butylcyclohexyl)-3-methoxybenzamide
CID 17146888
N-cyclopentyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109249645
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-methoxybenzamide
CID 110819864
N-cycloheptyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109263127
N-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-methoxybenzamide
CID 1461660
N-cyclohexyl-3-[(3-methoxyphenyl)sulfamoyl]benzamide
CID 109063440
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3-(2-methylpropanoylamino)benzamide
CID 166008899

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide?
The IUPAC name of N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide (CID 175622466) is N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H]2CC=C(Nc3cc(C(F)(F)F)nc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide?
The InChIKey is GOXVTLCBRDXIJF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19F6N3O2/c1-32-16-4-2-3-12(9-16)19(31)29-14-7-5-13(6-8-14)28-15-10-17(20(22,23)24)30-18(11-15)21(25,26)27/h2-5,9-11,14H,6-8H2,1H3,(H,28,30)(H,29,31)/t14-/m1/s1.
What are the key properties of N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide?
N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide has a molecular weight of 459.39 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohex-3-en-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 175622466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).