(E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C33H35F3N6O — CID 86274700

IUPAC(E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4nccn4C)CC3)cc2)ccn1
InChIInChI=1S/C33H35F3N6O/c1-24-21-29(13-16-37-24)39-28-10-5-26(6-11-28)22-42(30-14-18-41(19-15-30)23-31-38-17-20-40(31)2)32(43)12-7-25-3-8-27(9-4-25)33(34,35)36/h3-13,16-17,20-21,30H,14-15,18-19,22-23H2,1-2H3,(H,37,39)/b12-7+
InChIKeyNBRZVSYBIUHGIP-KPKJPENVSA-N
MW588.68 g/mol
LogP6.59
Rot. Bonds9

About (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86274700) has the molecular formula C33H35F3N6O and a molecular weight of 588.68 g/mol. Its IUPAC name is (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID86274700
Molecular FormulaC33H35F3N6O
Molecular Weight588.68 g/mol
Exact Mass588.28
IUPAC Name(E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4nccn4C)CC3)cc2)ccn1
InChIInChI=1S/C33H35F3N6O/c1-24-21-29(13-16-37-24)39-28-10-5-26(6-11-28)22-42(30-14-18-41(19-15-30)23-31-38-17-20-40(31)2)32(43)12-7-25-3-8-27(9-4-25)33(34,35)36/h3-13,16-17,20-21,30H,14-15,18-19,22-23H2,1-2H3,(H,37,39)/b12-7+
InChIKeyNBRZVSYBIUHGIP-KPKJPENVSA-N
XLogP6.59
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86274700) is (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4nccn4C)CC3)cc2)ccn1.
What is the InChIKey of (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is NBRZVSYBIUHGIP-KPKJPENVSA-N. The full InChI is InChI=1S/C33H35F3N6O/c1-24-21-29(13-16-37-24)39-28-10-5-26(6-11-28)22-42(30-14-18-41(19-15-30)23-31-38-17-20-40(31)2)32(43)12-7-25-3-8-27(9-4-25)33(34,35)36/h3-13,16-17,20-21,30H,14-15,18-19,22-23H2,1-2H3,(H,37,39)/b12-7+.
What are the key properties of (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 588.68 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86274700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).