(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide

C16H14ClF3N4O — CID 75362300

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
SMILESCc1cc(C)nc(NNC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H14ClF3N4O/c1-9-7-10(2)22-15(21-9)24-23-14(25)6-3-11-8-12(16(18,19)20)4-5-13(11)17/h3-8H,1-2H3,(H,23,25)(H,21,22,24)/b6-3+
InChIKeyLNMSYRGDECBPSZ-ZZXKWVIFSA-N
MW370.76 g/mol
LogP3.92
Rot. Bonds4

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide (PubChem CID 75362300) has the molecular formula C16H14ClF3N4O and a molecular weight of 370.76 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
PubChem CID75362300
Molecular FormulaC16H14ClF3N4O
Molecular Weight370.76 g/mol
Exact Mass370.08
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
SMILESCc1cc(C)nc(NNC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H14ClF3N4O/c1-9-7-10(2)22-15(21-9)24-23-14(25)6-3-11-8-12(16(18,19)20)4-5-13(11)17/h3-8H,1-2H3,(H,23,25)(H,21,22,24)/b6-3+
InChIKeyLNMSYRGDECBPSZ-ZZXKWVIFSA-N
XLogP3.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide
CID 18809046
2-[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 34753991
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 18809032
4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541711
(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
CID 75362302
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26656158
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 55676176
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 75881381

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide (CID 75362300) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide is Cc1cc(C)nc(NNC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide?
The InChIKey is LNMSYRGDECBPSZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H14ClF3N4O/c1-9-7-10(2)22-15(21-9)24-23-14(25)6-3-11-8-12(16(18,19)20)4-5-13(11)17/h3-8H,1-2H3,(H,23,25)(H,21,22,24)/b6-3+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide has a molecular weight of 370.76 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide is sourced from PubChem (CID 75362300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).