1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide

C18H15ClF3N5O — CID 145433419

IUPAC1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)C2CCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H15ClF3N5O/c19-14-9-15(26-17(25-14)18(20,21)22)27-8-6-13(27)16(28)24-7-5-11-1-3-12(10-23)4-2-11/h1-4,9,13H,5-8H2,(H,24,28)
InChIKeyFPTRKMKOPVMWAK-UHFFFAOYSA-N
MW409.80 g/mol
LogP2.96
Rot. Bonds5

About 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide

1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide (PubChem CID 145433419) has the molecular formula C18H15ClF3N5O and a molecular weight of 409.80 g/mol. Its IUPAC name is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
PubChem CID145433419
Molecular FormulaC18H15ClF3N5O
Molecular Weight409.80 g/mol
Exact Mass409.09
IUPAC Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)C2CCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H15ClF3N5O/c19-14-9-15(26-17(25-14)18(20,21)22)27-8-6-13(27)16(28)24-7-5-11-1-3-12(10-23)4-2-11/h1-4,9,13H,5-8H2,(H,24,28)
InChIKeyFPTRKMKOPVMWAK-UHFFFAOYSA-N
XLogP2.96
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654567
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654588
4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
CID 118053777
(S)-4-{6-Chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl}piperazin-2-one
CID 86659374
(S)-1-(1-{6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl}azetidin-3-yl)urea
CID 86659414
4-[6-Chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]piperazin-2-one
CID 87234617
[1-[6-Chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea
CID 87234942
4-amino-1-(6-amino-5-cyanopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
CID 129168014

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide?
The IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide (CID 145433419) is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide.
What is the SMILES notation for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide?
The canonical SMILES for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide is N#Cc1ccc(CCNC(=O)C2CCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide?
The InChIKey is FPTRKMKOPVMWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O/c19-14-9-15(26-17(25-14)18(20,21)22)27-8-6-13(27)16(28)24-7-5-11-1-3-12(10-23)4-2-11/h1-4,9,13H,5-8H2,(H,24,28).
What are the key properties of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide?
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide has a molecular weight of 409.80 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide is sourced from PubChem (CID 145433419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).