(E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide

C21H21ClF3N3O — CID 55708616

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl
InChIInChI=1S/C21H21ClF3N3O/c1-14-2-3-15(12-18(14)22)4-7-20(29)27-17-8-10-28(11-9-17)19-6-5-16(13-26-19)21(23,24)25/h2-7,12-13,17H,8-11H2,1H3,(H,27,29)/b7-4+
InChIKeyFOSLEJAILIHZEX-QPJJXVBHSA-N
MW423.87 g/mol
LogP4.86
Rot. Bonds4

About (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide (PubChem CID 55708616) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide
PubChem CID55708616
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl
InChIInChI=1S/C21H21ClF3N3O/c1-14-2-3-15(12-18(14)22)4-7-20(29)27-17-8-10-28(11-9-17)19-6-5-16(13-26-19)21(23,24)25/h2-7,12-13,17H,8-11H2,1H3,(H,27,29)/b7-4+
InChIKeyFOSLEJAILIHZEX-QPJJXVBHSA-N
XLogP4.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide
CID 55708638
2-chloro-4,5-difluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 55708556
(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 26900143
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
4,5-dimethyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiophene-2-carboxamide
CID 46485755
2,3-dimethyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]quinoxaline-6-carboxamide
CID 55708584
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
2-(4-chloro-2-methylphenoxy)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 46465883
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 120549268
5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 55708564
4-(3-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]piperazine-1-carboxamide
CID 55793014
6-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyridine-2-carboxamide
CID 46465991

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide (CID 55708616) is (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is FOSLEJAILIHZEX-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-14-2-3-15(12-18(14)22)4-7-20(29)27-17-8-10-28(11-9-17)19-6-5-16(13-26-19)21(23,24)25/h2-7,12-13,17H,8-11H2,1H3,(H,27,29)/b7-4+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 423.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 55708616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).