(E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C26H32F3N5O3 — CID 171698858

IUPAC(E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCN1CCC(CC(=O)N2CCCCC2c2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)n[nH]2)CC1
InChIInChI=1S/C26H32F3N5O3/c1-33-14-11-19(12-15-33)16-25(36)34-13-3-2-4-22(34)21-17-23(32-31-21)30-24(35)10-7-18-5-8-20(9-6-18)37-26(27,28)29/h5-10,17,19,22H,2-4,11-16H2,1H3,(H2,30,31,32,35)/b10-7+
InChIKeyRLRJZOGDUADSNH-JXMROGBWSA-N
MW519.57 g/mol
LogP4.75
Rot. Bonds7

About (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 171698858) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID171698858
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC Name(E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCN1CCC(CC(=O)N2CCCCC2c2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)n[nH]2)CC1
InChIInChI=1S/C26H32F3N5O3/c1-33-14-11-19(12-15-33)16-25(36)34-13-3-2-4-22(34)21-17-23(32-31-21)30-24(35)10-7-18-5-8-20(9-6-18)37-26(27,28)29/h5-10,17,19,22H,2-4,11-16H2,1H3,(H2,30,31,32,35)/b10-7+
InChIKeyRLRJZOGDUADSNH-JXMROGBWSA-N
XLogP4.75
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-5-[1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]-1H-pyrazole-3-carboxamide
CID 110268950
1-methyl-N-[5-[1-(1H-pyrrolo[3,2-c]pyridine-4-carbonyl)piperidin-2-yl]-1H-pyrazol-3-yl]-4-(trifluoromethyl)pyrrole-3-carboxamide
CID 171705707
(E)-3-(4-ethylphenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619640
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
2-cyclopentyl-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246703
N-[5-[1-[2-(4-methylphenyl)propanoyl]piperidin-2-yl]-1H-pyrazol-3-yl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide
CID 171684446
1-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 73439316
(E)-N-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 6041461
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 46793180
(E)-N-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957160
3-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 874226
(Z)-N-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 22301767

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 171698858) is (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is CN1CCC(CC(=O)N2CCCCC2c2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)n[nH]2)CC1.
What is the InChIKey of (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is RLRJZOGDUADSNH-JXMROGBWSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-33-14-11-19(12-15-33)16-25(36)34-13-3-2-4-22(34)21-17-23(32-31-21)30-24(35)10-7-18-5-8-20(9-6-18)37-26(27,28)29/h5-10,17,19,22H,2-4,11-16H2,1H3,(H2,30,31,32,35)/b10-7+.
What are the key properties of (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 519.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-2-yl]-1H-pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 171698858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).