N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide

C26H17Cl3F3N3O4 — CID 3881090

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H17Cl3F3N3O4/c1-38-22-10-14(5-8-21(22)39-13-23(36)35-24-18(28)3-2-4-19(24)29)9-15(12-33)25(37)34-20-11-16(26(30,31)32)6-7-17(20)27/h2-11H,13H2,1H3,(H,34,37)(H,35,36)
InChIKeyBKDDREBXRFWBMJ-UHFFFAOYSA-N
MW598.79 g/mol
LogP7.24
Rot. Bonds8

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 3881090) has the molecular formula C26H17Cl3F3N3O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
PubChem CID3881090
Molecular FormulaC26H17Cl3F3N3O4
Molecular Weight598.79 g/mol
Exact Mass597.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H17Cl3F3N3O4/c1-38-22-10-14(5-8-21(22)39-13-23(36)35-24-18(28)3-2-4-19(24)29)9-15(12-33)25(37)34-20-11-16(26(30,31)32)6-7-17(20)27/h2-11H,13H2,1H3,(H,34,37)(H,35,36)
InChIKeyBKDDREBXRFWBMJ-UHFFFAOYSA-N
XLogP7.24
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-octylprop-2-enamide
CID 6216072
(E)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126388229
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129786
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 4710808
(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276204
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 7252185
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 86877769
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 2372356
(E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126046591
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate
CID 43012176
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide (CID 3881090) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is BKDDREBXRFWBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl3F3N3O4/c1-38-22-10-14(5-8-21(22)39-13-23(36)35-24-18(28)3-2-4-19(24)29)9-15(12-33)25(37)34-20-11-16(26(30,31)32)6-7-17(20)27/h2-11H,13H2,1H3,(H,34,37)(H,35,36).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 598.79 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 3881090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).