N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide

C22H18F3N5O4 — CID 178075577

IUPACN-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide
SMILESCn1ccc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCCNC=O)cc1=O
InChIInChI=1S/C22H18F3N5O4/c1-30-8-6-14(10-20(30)33)2-5-19(32)28-16-11-15(3-4-17(16)34-9-7-26-13-31)21-27-12-18(29-21)22(23,24)25/h3-4,6,8,10-13H,7,9H2,1H3,(H,26,31)(H,27,29)(H,28,32)
InChIKeyXXLFEHPPONTUNW-UHFFFAOYSA-N
MW473.41 g/mol
LogP1.91
Rot. Bonds7

About N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide

N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide (PubChem CID 178075577) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide
PubChem CID178075577
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC NameN-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide
SMILESCn1ccc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCCNC=O)cc1=O
InChIInChI=1S/C22H18F3N5O4/c1-30-8-6-14(10-20(30)33)2-5-19(32)28-16-11-15(3-4-17(16)34-9-7-26-13-31)21-27-12-18(29-21)22(23,24)25/h3-4,6,8,10-13H,7,9H2,1H3,(H,26,31)(H,27,29)(H,28,32)
InChIKeyXXLFEHPPONTUNW-UHFFFAOYSA-N
XLogP1.91
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075301
N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide
CID 178075530
N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide
CID 178075222
3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075492
3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075330
3-(3-bromophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075414
N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide
CID 178075361
N-[2-(3-morpholin-4-ylpropoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-thiophen-3-ylprop-2-ynamide
CID 178075527
N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-phenylprop-2-ynamide
CID 178075208
3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075332
N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-6-oxo-3-pyridinyl)prop-2-ynamide
CID 178075550
N-[2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)prop-2-ynamide
CID 178075636

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide?
The IUPAC name of N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide (CID 178075577) is N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide?
The canonical SMILES for N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide is Cn1ccc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCCNC=O)cc1=O.
What is the InChIKey of N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide?
The InChIKey is XXLFEHPPONTUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c1-30-8-6-14(10-20(30)33)2-5-19(32)28-16-11-15(3-4-17(16)34-9-7-26-13-31)21-27-12-18(29-21)22(23,24)25/h3-4,6,8,10-13H,7,9H2,1H3,(H,26,31)(H,27,29)(H,28,32).
What are the key properties of N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide?
N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide has a molecular weight of 473.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide is sourced from PubChem (CID 178075577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).