N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H26F3N3O4 — CID 56680600

IUPACN-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CC=C(c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)19-3-1-2-18(10-19)25(34)30-12-24(33)31-20-13-32(14-20)21-7-4-16(5-8-21)17-6-9-22-23(11-17)36-15-35-22/h1-4,6,9-11,20-21H,5,7-8,12-15H2,(H,30,34)(H,31,33)
InChIKeyGYICATPFUUQVPD-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.60
Rot. Bonds6

About N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 56680600) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID56680600
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC NameN-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CC=C(c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)19-3-1-2-18(10-19)25(34)30-12-24(33)31-20-13-32(14-20)21-7-4-16(5-8-21)17-6-9-22-23(11-17)36-15-35-22/h1-4,6,9-11,20-21H,5,7-8,12-15H2,(H,30,34)(H,31,33)
InChIKeyGYICATPFUUQVPD-UHFFFAOYSA-N
XLogP3.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 56680600) is N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CC=C(c3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GYICATPFUUQVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)19-3-1-2-18(10-19)25(34)30-12-24(33)31-20-13-32(14-20)21-7-4-16(5-8-21)17-6-9-22-23(11-17)36-15-35-22/h1-4,6,9-11,20-21H,5,7-8,12-15H2,(H,30,34)(H,31,33).
What are the key properties of N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-yl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 56680600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).