(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide

C21H13ClF3N3O2 — CID 108858901

IUPAC(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
SMILESN#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N3O2/c22-17-8-7-13(9-16(17)21(23,24)25)28-20(30)12(10-26)11-27-18-5-1-4-15-14(18)3-2-6-19(15)29/h1-9,11,27,29H,(H,28,30)/b12-11-
InChIKeyKRVGMBRAPVBBNU-QXMHVHEDSA-N
MW431.80 g/mol
LogP5.68
Rot. Bonds4

About (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide

(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide (PubChem CID 108858901) has the molecular formula C21H13ClF3N3O2 and a molecular weight of 431.80 g/mol. Its IUPAC name is (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
PubChem CID108858901
Molecular FormulaC21H13ClF3N3O2
Molecular Weight431.80 g/mol
Exact Mass431.06
IUPAC Name(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
SMILESN#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N3O2/c22-17-8-7-13(9-16(17)21(23,24)25)28-20(30)12(10-26)11-27-18-5-1-4-15-14(18)3-2-6-19(15)29/h1-9,11,27,29H,(H,28,30)/b12-11-
InChIKeyKRVGMBRAPVBBNU-QXMHVHEDSA-N
XLogP5.68
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.80
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108858858
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858894
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819478
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide (CID 108858901) is (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide is N#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide?
The InChIKey is KRVGMBRAPVBBNU-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H13ClF3N3O2/c22-17-8-7-13(9-16(17)21(23,24)25)28-20(30)12(10-26)11-27-18-5-1-4-15-14(18)3-2-6-19(15)29/h1-9,11,27,29H,(H,28,30)/b12-11-.
What are the key properties of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide?
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide has a molecular weight of 431.80 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide is sourced from PubChem (CID 108858901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).