(E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide

C26H30ClF2N5O2 — CID 87059857

IUPAC(E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide
SMILESC=CNc1cc(OCCF)c(NC(=O)/C=C/CN2CCCCC2)cc1/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H30ClF2N5O2/c1-2-31-22-17-24(36-14-10-28)23(33-25(35)7-6-13-34-11-4-3-5-12-34)16-19(22)26(30)32-18-8-9-21(29)20(27)15-18/h2,6-9,15-17,31H,1,3-5,10-14H2,(H2,30,32)(H,33,35)/b7-6+
InChIKeyQIIYZFWCQCBWAD-VOTSOKGWSA-N
MW518.01 g/mol
LogP5.40
Rot. Bonds11

About (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 87059857) has the molecular formula C26H30ClF2N5O2 and a molecular weight of 518.01 g/mol. Its IUPAC name is (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide
PubChem CID87059857
Molecular FormulaC26H30ClF2N5O2
Molecular Weight518.01 g/mol
Exact Mass517.21
IUPAC Name(E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide
SMILESC=CNc1cc(OCCF)c(NC(=O)/C=C/CN2CCCCC2)cc1/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H30ClF2N5O2/c1-2-31-22-17-24(36-14-10-28)23(33-25(35)7-6-13-34-11-4-3-5-12-34)16-19(22)26(30)32-18-8-9-21(29)20(27)15-18/h2,6-9,15-17,31H,1,3-5,10-14H2,(H2,30,32)(H,33,35)/b7-6+
InChIKeyQIIYZFWCQCBWAD-VOTSOKGWSA-N
XLogP5.40
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide
CID 89400079
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11504795
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 66584282
N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
CID 123170886
(E)-N-[5-[N-(aminomethylidene)-N'-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]carbamimidoyl]-4-methyl-1H-pyrrol-3-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 144854117
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
CID 46179602
N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 73024755
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
ethyl 3-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]propanoate
CID 22270073

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide (CID 87059857) is (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide is C=CNc1cc(OCCF)c(NC(=O)/C=C/CN2CCCCC2)cc1/C(N)=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is QIIYZFWCQCBWAD-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H30ClF2N5O2/c1-2-31-22-17-24(36-14-10-28)23(33-25(35)7-6-13-34-11-4-3-5-12-34)16-19(22)26(30)32-18-8-9-21(29)20(27)15-18/h2,6-9,15-17,31H,1,3-5,10-14H2,(H2,30,32)(H,33,35)/b7-6+.
What are the key properties of (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 518.01 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 87059857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).