2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide

C20H24F3N5O3 — CID 150827183

IUPAC2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
SMILESCC(C)C/N=C(\N)Nc1cc(C(C)NC(=O)c2ccc(OC(F)(F)F)cc2O)ccn1
InChIInChI=1S/C20H24F3N5O3/c1-11(2)10-26-19(24)28-17-8-13(6-7-25-17)12(3)27-18(30)15-5-4-14(9-16(15)29)31-20(21,22)23/h4-9,11-12,29H,10H2,1-3H3,(H,27,30)(H3,24,25,26,28)
InChIKeyKLDZYXPDVXDXBL-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.56
Rot. Bonds7

About 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide

2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 150827183) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
PubChem CID150827183
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
SMILESCC(C)C/N=C(\N)Nc1cc(C(C)NC(=O)c2ccc(OC(F)(F)F)cc2O)ccn1
InChIInChI=1S/C20H24F3N5O3/c1-11(2)10-26-19(24)28-17-8-13(6-7-25-17)12(3)27-18(30)15-5-4-14(9-16(15)29)31-20(21,22)23/h4-9,11-12,29H,10H2,1-3H3,(H,27,30)(H3,24,25,26,28)
InChIKeyKLDZYXPDVXDXBL-UHFFFAOYSA-N
XLogP3.56
TPSA121.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(2-methylpropylamino)-4-pyridinyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 151010205
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 151386945
3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 150126258
2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032784
2,4-dimethoxy-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46423703
N-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 162566129
butan-2-amine;N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 171931063
2-hydroxy-4-methoxy-N-(5-methylhexan-2-yl)benzamide
CID 43019441
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 161315130
2-hydroxy-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38204734
1-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(2-methylpropyl)guanidine
CID 103193610

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide (CID 150827183) is 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide is CC(C)C/N=C(\N)Nc1cc(C(C)NC(=O)c2ccc(OC(F)(F)F)cc2O)ccn1.
What is the InChIKey of 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is KLDZYXPDVXDXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-11(2)10-26-19(24)28-17-8-13(6-7-25-17)12(3)27-18(30)15-5-4-14(9-16(15)29)31-20(21,22)23/h4-9,11-12,29H,10H2,1-3H3,(H,27,30)(H3,24,25,26,28).
What are the key properties of 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide?
2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 439.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 150827183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).