N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide

C18H18F4N4O — CID 156550235

IUPACN-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide
SMILESC=C(CCC(C)C(=O)Nc1ccc(F)cc1)Nc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C18H18F4N4O/c1-11(17(27)26-14-7-5-13(19)6-8-14)3-4-12(2)25-16-9-15(18(20,21)22)23-10-24-16/h5-11H,2-4H2,1H3,(H,26,27)(H,23,24,25)
InChIKeySURFRKPRIHDWMK-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.62
Rot. Bonds7

About N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide

N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide (PubChem CID 156550235) has the molecular formula C18H18F4N4O and a molecular weight of 382.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide
PubChem CID156550235
Molecular FormulaC18H18F4N4O
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC NameN-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide
SMILESC=C(CCC(C)C(=O)Nc1ccc(F)cc1)Nc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C18H18F4N4O/c1-11(17(27)26-14-7-5-13(19)6-8-14)3-4-12(2)25-16-9-15(18(20,21)22)23-10-24-16/h5-11H,2-4H2,1H3,(H,26,27)(H,23,24,25)
InChIKeySURFRKPRIHDWMK-UHFFFAOYSA-N
XLogP4.62
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]hex-5-enamide
CID 166896952
tert-butyl N-[(5S)-6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]carbamate
CID 156549433
5-cyclopropyl-N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]-1,2-oxazole-3-carboxamide
CID 166896801
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
N-[6-(4-fluoroanilino)-5-methyl-6-oxohex-1-en-2-yl]indolizine-2-carboxamide
CID 166896803
N-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)propanamide
CID 169302914
4-amino-2-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 80542056
3,4-dichloro-N-[6-[(6-chloro-3-pyridinyl)amino]-5-methyl-6-oxohex-1-en-2-yl]benzamide
CID 166896707
2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 82706557
3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843
2-amino-N-(4-fluorophenyl)propanamide;hydrochloride
CID 56832255
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 134026710

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide?
The IUPAC name of N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide (CID 156550235) is N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide?
The canonical SMILES for N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide is C=C(CCC(C)C(=O)Nc1ccc(F)cc1)Nc1cc(C(F)(F)F)ncn1.
What is the InChIKey of N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide?
The InChIKey is SURFRKPRIHDWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O/c1-11(17(27)26-14-7-5-13(19)6-8-14)3-4-12(2)25-16-9-15(18(20,21)22)23-10-24-16/h5-11H,2-4H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide?
N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide has a molecular weight of 382.36 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methyl-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]hex-5-enamide is sourced from PubChem (CID 156550235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).