N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide

C27H27FN2O3 — CID 164531898

IUPACN-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide
SMILESCOCc1ccc(-c2ccc(N(CCC#N)C(=O)C(C)(C)Oc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C27H27FN2O3/c1-27(2,33-25-15-11-23(28)12-16-25)26(31)30(18-4-17-29)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-32-3/h5-16H,4,18-19H2,1-3H3
InChIKeyYJFPULROISKFGJ-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.74
Rot. Bonds9

About N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide

N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide (PubChem CID 164531898) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide
PubChem CID164531898
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide
SMILESCOCc1ccc(-c2ccc(N(CCC#N)C(=O)C(C)(C)Oc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C27H27FN2O3/c1-27(2,33-25-15-11-23(28)12-16-25)26(31)30(18-4-17-29)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-32-3/h5-16H,4,18-19H2,1-3H3
InChIKeyYJFPULROISKFGJ-UHFFFAOYSA-N
XLogP5.74
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide
CID 164531775
2-[N-[2-(4-fluorophenoxy)-2-methylpropanoyl]-4-[4-(methoxymethyl)phenyl]anilino]butanoic acid
CID 174226898
N-[4-[2-fluoro-4-(methoxymethyl)phenyl]phenyl]-2-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 164531894
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 43023870
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methoxy]benzamide
CID 56572846
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
2-(4-fluorophenoxy)-2-methyl-N,N-bis(prop-2-enyl)propanamide
CID 78800718
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 16524094
methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-(N-ethyl-4-fluoroanilino)acetamide
CID 55446331
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 16535913
2-(4-fluorophenoxy)-N-(2-hydroxyethyl)-2-methyl-N-propylpropanamide
CID 60656685

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide (CID 164531898) is N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide is COCc1ccc(-c2ccc(N(CCC#N)C(=O)C(C)(C)Oc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide?
The InChIKey is YJFPULROISKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-27(2,33-25-15-11-23(28)12-16-25)26(31)30(18-4-17-29)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-32-3/h5-16H,4,18-19H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide?
N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide has a molecular weight of 446.52 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(4-fluorophenoxy)-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 164531898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).