N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide

C21H19ClF3N5O2 — CID 165408238

IUPACN-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
SMILESCN1CC(Oc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2CNC(=O)C2(C#N)CC2)C1
InChIInChI=1S/C21H19ClF3N5O2/c1-30-9-14(10-30)32-18-13(8-28-19(31)20(11-26)4-5-20)7-27-17(29-18)12-2-3-16(22)15(6-12)21(23,24)25/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,28,31)
InChIKeyGVKCDCUHJQTCQR-UHFFFAOYSA-N
MW465.86 g/mol
LogP3.43
Rot. Bonds6

About N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide

N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 165408238) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
PubChem CID165408238
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC NameN-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
SMILESCN1CC(Oc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2CNC(=O)C2(C#N)CC2)C1
InChIInChI=1S/C21H19ClF3N5O2/c1-30-9-14(10-30)32-18-13(8-28-19(31)20(11-26)4-5-20)7-27-17(29-18)12-2-3-16(22)15(6-12)21(23,24)25/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,28,31)
InChIKeyGVKCDCUHJQTCQR-UHFFFAOYSA-N
XLogP3.43
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine
CID 165408203
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408448
[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid
CID 174189403
tert-butyl N-[[1-[2-(3-amino-5-fluoro-4-methylphenyl)-5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408447
4-N-[(2S)-butan-2-yl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyanopiperidine-1,4-dicarboxamide
CID 125499998
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate
CID 174189431
1-cyano-N-[(4-ethylphenyl)methyl]cyclopropane-1-carboxamide
CID 106899829
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
CID 80599070
[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253801
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
CID 59708626
N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062220

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide (CID 165408238) is N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide is CN1CC(Oc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2CNC(=O)C2(C#N)CC2)C1.
What is the InChIKey of N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is GVKCDCUHJQTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-30-9-14(10-30)32-18-13(8-28-19(31)20(11-26)4-5-20)7-27-17(29-18)12-2-3-16(22)15(6-12)21(23,24)25/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,28,31).
What are the key properties of N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 465.86 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 165408238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).