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

C20H14ClF3N4O — CID 175049108

IUPACN-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H14ClF3N4O/c1-2-17(29)26-14-4-3-5-15(10-14)27-18-16(11-25-19(21)28-18)12-6-8-13(9-7-12)20(22,23)24/h2-11H,1H2,(H,26,29)(H,25,27,28)
InChIKeyIGHGCVCBAKSZHP-UHFFFAOYSA-N
MW418.81 g/mol
LogP5.68
Rot. Bonds5

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

N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 175049108) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID175049108
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC NameN-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H14ClF3N4O/c1-2-17(29)26-14-4-3-5-15(10-14)27-18-16(11-25-19(21)28-18)12-6-8-13(9-7-12)20(22,23)24/h2-11H,1H2,(H,26,29)(H,25,27,28)
InChIKeyIGHGCVCBAKSZHP-UHFFFAOYSA-N
XLogP5.68
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 163280855
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158579981
N-[4-fluoro-3-[[2-[(1-methylimidazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280429
N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280676
N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide
CID 163280695
N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281198
N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 170541331
N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 163280650
N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 163281077
N-[3-[[2-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]prop-2-enamide
CID 144945731
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 166924916

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 175049108) is N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is IGHGCVCBAKSZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c1-2-17(29)26-14-4-3-5-15(10-14)27-18-16(11-25-19(21)28-18)12-6-8-13(9-7-12)20(22,23)24/h2-11H,1H2,(H,26,29)(H,25,27,28).
What are the key properties of N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 418.81 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175049108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).