N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O4 — CID 46241717

IUPACN-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C26H31F3N4O4/c1-2-37-23-7-6-19(13-30-23)25(36)10-8-21(9-11-25)33-15-20(16-33)32-22(34)14-31-24(35)17-4-3-5-18(12-17)26(27,28)29/h3-7,12-13,20-21,36H,2,8-11,14-16H2,1H3,(H,31,35)(H,32,34)
InChIKeyKJISMMFJJNLRBV-UHFFFAOYSA-N
MW520.55 g/mol
LogP2.86
Rot. Bonds8

About N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46241717) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46241717
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC NameN-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C26H31F3N4O4/c1-2-37-23-7-6-19(13-30-23)25(36)10-8-21(9-11-25)33-15-20(16-33)32-22(34)14-31-24(35)17-4-3-5-18(12-17)26(27,28)29/h3-7,12-13,20-21,36H,2,8-11,14-16H2,1H3,(H,31,35)(H,32,34)
InChIKeyKJISMMFJJNLRBV-UHFFFAOYSA-N
XLogP2.86
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46241717) is N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCOc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KJISMMFJJNLRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-2-37-23-7-6-19(13-30-23)25(36)10-8-21(9-11-25)33-15-20(16-33)32-22(34)14-31-24(35)17-4-3-5-18(12-17)26(27,28)29/h3-7,12-13,20-21,36H,2,8-11,14-16H2,1H3,(H,31,35)(H,32,34).
What are the key properties of N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 520.55 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).