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

C26H33F3N8O — CID 146217783

IUPACN-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
SMILESCN(C)CCN1CCN(c2cc(N3CCC3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C26H33F3N8O/c1-34(2)11-12-35-13-15-36(16-14-35)22-17-23(33-25(32-22)26(27,28)29)37-10-8-21(37)24(38)31-9-7-19-3-5-20(18-30)6-4-19/h3-6,17,21H,7-16H2,1-2H3,(H,31,38)
InChIKeySBCBTTCYXDIWFO-UHFFFAOYSA-N
MW530.60 g/mol
LogP1.99
Rot. Bonds9

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

N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide (PubChem CID 146217783) has the molecular formula C26H33F3N8O and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
PubChem CID146217783
Molecular FormulaC26H33F3N8O
Molecular Weight530.60 g/mol
Exact Mass530.27
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
SMILESCN(C)CCN1CCN(c2cc(N3CCC3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C26H33F3N8O/c1-34(2)11-12-35-13-15-36(16-14-35)22-17-23(33-25(32-22)26(27,28)29)37-10-8-21(37)24(38)31-9-7-19-3-5-20(18-30)6-4-19/h3-6,17,21H,7-16H2,1-2H3,(H,31,38)
InChIKeySBCBTTCYXDIWFO-UHFFFAOYSA-N
XLogP1.99
TPSA91.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide (CID 146217783) is N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide is CN(C)CCN1CCN(c2cc(N3CCC3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?
The InChIKey is SBCBTTCYXDIWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N8O/c1-34(2)11-12-35-13-15-36(16-14-35)22-17-23(33-25(32-22)26(27,28)29)37-10-8-21(37)24(38)31-9-7-19-3-5-20(18-30)6-4-19/h3-6,17,21H,7-16H2,1-2H3,(H,31,38).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?
N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide is sourced from PubChem (CID 146217783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).