N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide

C29H31F4N5O2 — CID 118464977

IUPACN-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(C4CCN(CCF)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H31F4N5O2/c1-3-28(39)36-22-6-4-5-21(16-22)35-25-17-27(34-18-23(25)29(31,32)33)37-24-8-7-20(15-26(24)40-2)19-9-12-38(13-10-19)14-11-30/h3-8,15-19H,1,9-14H2,2H3,(H,36,39)(H2,34,35,37)
InChIKeyFOBMYMLHWZBGBK-UHFFFAOYSA-N
MW557.59 g/mol
LogP6.87
Rot. Bonds10

About N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide (PubChem CID 118464977) has the molecular formula C29H31F4N5O2 and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
PubChem CID118464977
Molecular FormulaC29H31F4N5O2
Molecular Weight557.59 g/mol
Exact Mass557.24
IUPAC NameN-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(C4CCN(CCF)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H31F4N5O2/c1-3-28(39)36-22-6-4-5-21(16-22)35-25-17-27(34-18-23(25)29(31,32)33)37-24-8-7-20(15-26(24)40-2)19-9-12-38(13-10-19)14-11-30/h3-8,15-19H,1,9-14H2,2H3,(H,36,39)(H2,34,35,37)
InChIKeyFOBMYMLHWZBGBK-UHFFFAOYSA-N
XLogP6.87
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 56.87
H-Bond Donors ≤ 53
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 N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide (CID 118464977) is N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(C4CCN(CCF)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The InChIKey is FOBMYMLHWZBGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O2/c1-3-28(39)36-22-6-4-5-21(16-22)35-25-17-27(34-18-23(25)29(31,32)33)37-24-8-7-20(15-26(24)40-2)19-9-12-38(13-10-19)14-11-30/h3-8,15-19H,1,9-14H2,2H3,(H,36,39)(H2,34,35,37).
What are the key properties of N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide has a molecular weight of 557.59 g/mol, XLogP of 6.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118464977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).