3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide

C25H31FN4O3 — CID 70841809

IUPAC3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESCc1ccc(O)c(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(CF)c4)C3)CC2)n1
InChIInChI=1S/C25H31FN4O3/c1-16-5-10-22(31)24(28-16)18-6-8-21(9-7-18)30-14-20(15-30)29-23(32)13-27-25(33)19-4-2-3-17(11-19)12-26/h2-5,10-11,18,20-21,31H,6-9,12-15H2,1H3,(H,27,33)(H,29,32)
InChIKeyRZLBYDWWTOCHDW-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.82
Rot. Bonds7

About 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide

3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide (PubChem CID 70841809) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide
PubChem CID70841809
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESCc1ccc(O)c(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(CF)c4)C3)CC2)n1
InChIInChI=1S/C25H31FN4O3/c1-16-5-10-22(31)24(28-16)18-6-8-21(9-7-18)30-14-20(15-30)29-23(32)13-27-25(33)19-4-2-3-17(11-19)12-26/h2-5,10-11,18,20-21,31H,6-9,12-15H2,1H3,(H,27,33)(H,29,32)
InChIKeyRZLBYDWWTOCHDW-UHFFFAOYSA-N
XLogP2.82
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide (CID 70841809) is 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide is Cc1ccc(O)c(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(CF)c4)C3)CC2)n1.
What is the InChIKey of 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is RZLBYDWWTOCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-16-5-10-22(31)24(28-16)18-6-8-21(9-7-18)30-14-20(15-30)29-23(32)13-27-25(33)19-4-2-3-17(11-19)12-26/h2-5,10-11,18,20-21,31H,6-9,12-15H2,1H3,(H,27,33)(H,29,32).
What are the key properties of 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide?
3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 454.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-[2-[[1-[4-(3-hydroxy-6-methyl-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 70841809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).