3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide

C23H23ClF3N3O3 — CID 76871548

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)C=Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H23ClF3N3O3/c1-29-9-11-30(12-10-29)22(32)16-3-7-20(33-2)19(14-16)28-21(31)8-4-15-13-17(23(25,26)27)5-6-18(15)24/h3-8,13-14H,9-12H2,1-2H3,(H,28,31)
InChIKeyFLOHGMPULBWVCB-UHFFFAOYSA-N
MW481.90 g/mol
LogP4.41
Rot. Bonds5

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide

3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 76871548) has the molecular formula C23H23ClF3N3O3 and a molecular weight of 481.90 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID76871548
Molecular FormulaC23H23ClF3N3O3
Molecular Weight481.90 g/mol
Exact Mass481.14
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)C=Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H23ClF3N3O3/c1-29-9-11-30(12-10-29)22(32)16-3-7-20(33-2)19(14-16)28-21(31)8-4-15-13-17(23(25,26)27)5-6-18(15)24/h3-8,13-14H,9-12H2,1-2H3,(H,28,31)
InChIKeyFLOHGMPULBWVCB-UHFFFAOYSA-N
XLogP4.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 76884317
(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 54858889
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 95178995
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763760
(E)-N-(5-chloro-2-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 8763385
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 26157792
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
4-methoxy-N,N-dimethyl-3-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 60537517
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-methyl-3-phenylbutanamide
CID 60596548
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119866737
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119866736

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide (CID 76871548) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide is COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)C=Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is FLOHGMPULBWVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O3/c1-29-9-11-30(12-10-29)22(32)16-3-7-20(33-2)19(14-16)28-21(31)8-4-15-13-17(23(25,26)27)5-6-18(15)24/h3-8,13-14H,9-12H2,1-2H3,(H,28,31).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 481.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76871548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).