N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide

C22H18F3N5O — CID 89354150

IUPACN-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESC=C/C=C(\C=C/N)NC(=O)c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N5O/c1-2-4-17(10-11-26)28-21(31)15-6-8-18(9-7-15)30-20(22(23,24)25)13-19(29-30)16-5-3-12-27-14-16/h2-14H,1,26H2,(H,28,31)/b11-10-,17-4+
InChIKeyMRMGIDOHBPSASM-SQZGBDBDSA-N
MW425.41 g/mol
LogP4.23
Rot. Bonds6

About N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide

N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 89354150) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID89354150
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC NameN-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESC=C/C=C(\C=C/N)NC(=O)c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N5O/c1-2-4-17(10-11-26)28-21(31)15-6-8-18(9-7-15)30-20(22(23,24)25)13-19(29-30)16-5-3-12-27-14-16/h2-14H,1,26H2,(H,28,31)/b11-10-,17-4+
InChIKeyMRMGIDOHBPSASM-SQZGBDBDSA-N
XLogP4.23
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-aminooxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]penta-2,4-dienamide
CID 89354169
2-pyridin-4-yl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 154270793
CID 89354167
CID 89354167
2-(2-hydroxyethylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 10298748
N-[[4-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzamide
CID 5302319
N-(2-bicyclo[2.2.1]hept-5-enyl)-N-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 68976690
N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-(2,2,2-trifluoroethyl)benzamide
CID 89354274
3-N-phenyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide
CID 154321064
ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
CID 143484283
1,2-dihydropyridine-5-carbaldehyde;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
CID 143483787
(Z)-2-[amino(pyridin-3-yl)amino]-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenamine
CID 155443623
(2Z,4E)-2-amino-N-benzyl-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]hepta-2,4,6-trienamide
CID 89354101

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 89354150) is N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide is C=C/C=C(\C=C/N)NC(=O)c1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is MRMGIDOHBPSASM-SQZGBDBDSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-2-4-17(10-11-26)28-21(31)15-6-8-18(9-7-15)30-20(22(23,24)25)13-19(29-30)16-5-3-12-27-14-16/h2-14H,1,26H2,(H,28,31)/b11-10-,17-4+.
What are the key properties of N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide?
N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 425.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 89354150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).