(E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide

C25H25F3N4O2S — CID 171699009

IUPAC(E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(C3CCN(C(=O)c4cn(C)nc4C(F)(F)F)CC3)cc2)s1
InChIInChI=1S/C25H25F3N4O2S/c1-16-3-8-20(35-16)9-10-22(33)29-19-6-4-17(5-7-19)18-11-13-32(14-12-18)24(34)21-15-31(2)30-23(21)25(26,27)28/h3-10,15,18H,11-14H2,1-2H3,(H,29,33)/b10-9+
InChIKeyDODUHIJHKDSKQP-MDZDMXLPSA-N
MW502.56 g/mol
LogP5.48
Rot. Bonds5

About (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide

(E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide (PubChem CID 171699009) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.56 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide
PubChem CID171699009
Molecular FormulaC25H25F3N4O2S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC Name(E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(C3CCN(C(=O)c4cn(C)nc4C(F)(F)F)CC3)cc2)s1
InChIInChI=1S/C25H25F3N4O2S/c1-16-3-8-20(35-16)9-10-22(33)29-19-6-4-17(5-7-19)18-11-13-32(14-12-18)24(34)21-15-31(2)30-23(21)25(26,27)28/h3-10,15,18H,11-14H2,1-2H3,(H,29,33)/b10-9+
InChIKeyDODUHIJHKDSKQP-MDZDMXLPSA-N
XLogP5.48
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butyl-1-methylpyrazol-4-yl)-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
CID 146086308
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 111561271
(E)-N-benzyl-N'-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]but-2-enediamide
CID 171681401
2-[4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]phenyl]acetic acid
CID 43242110
[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 95758998
4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
CID 174620569
(E)-N-[4-[1-(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 171684115
(E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 171681656
(Z)-N-[4-[1-(3,4-dimethoxypyridine-2-carbonyl)piperidin-4-yl]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 171698797
N-[4-(methanesulfonamido)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020352
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9428195

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide (CID 171699009) is (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(C3CCN(C(=O)c4cn(C)nc4C(F)(F)F)CC3)cc2)s1.
What is the InChIKey of (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is DODUHIJHKDSKQP-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-16-3-8-20(35-16)9-10-22(33)29-19-6-4-17(5-7-19)18-11-13-32(14-12-18)24(34)21-15-31(2)30-23(21)25(26,27)28/h3-10,15,18H,11-14H2,1-2H3,(H,29,33)/b10-9+.
What are the key properties of (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide?
(E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 502.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylthiophen-2-yl)-N-[4-[1-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171699009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).