N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H23F3N6O2 — CID 90333769

IUPACN-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N(C(C)=O)C2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C21H23F3N6O2/c1-3-18(32)27-16-8-4-5-9-17(16)28-19-15(21(22,23)24)12-26-20(29-19)30(13(2)31)14-7-6-10-25-11-14/h3-5,8-9,12,14,25H,1,6-7,10-11H2,2H3,(H,27,32)(H,26,28,29)
InChIKeyBPXZYXZPJHIVOY-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.47
Rot. Bonds6

About N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90333769) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID90333769
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC NameN-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N(C(C)=O)C2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C21H23F3N6O2/c1-3-18(32)27-16-8-4-5-9-17(16)28-19-15(21(22,23)24)12-26-20(29-19)30(13(2)31)14-7-6-10-25-11-14/h3-5,8-9,12,14,25H,1,6-7,10-11H2,2H3,(H,27,32)(H,26,28,29)
InChIKeyBPXZYXZPJHIVOY-UHFFFAOYSA-N
XLogP3.47
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.47
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-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90333769) is N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(N(C(C)=O)C2CCCNC2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BPXZYXZPJHIVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-3-18(32)27-16-8-4-5-9-17(16)28-19-15(21(22,23)24)12-26-20(29-19)30(13(2)31)14-7-6-10-25-11-14/h3-5,8-9,12,14,25H,1,6-7,10-11H2,2H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 448.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90333769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).