3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C25H28F4N4O3 — CID 46241220

IUPAC3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(F)cc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C25H28F4N4O3/c1-15-2-3-17(11-30-15)24(36)6-4-21(5-7-24)33-13-20(14-33)32-22(34)12-31-23(35)16-8-18(25(27,28)29)10-19(26)9-16/h2-3,8-11,20-21,36H,4-7,12-14H2,1H3,(H,31,35)(H,32,34)
InChIKeyGWGKFVRQJJODDS-UHFFFAOYSA-N
MW508.52 g/mol
LogP2.91
Rot. Bonds6

About 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 46241220) has the molecular formula C25H28F4N4O3 and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID46241220
Molecular FormulaC25H28F4N4O3
Molecular Weight508.52 g/mol
Exact Mass508.21
IUPAC Name3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(F)cc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C25H28F4N4O3/c1-15-2-3-17(11-30-15)24(36)6-4-21(5-7-24)33-13-20(14-33)32-22(34)12-31-23(35)16-8-18(25(27,28)29)10-19(26)9-16/h2-3,8-11,20-21,36H,4-7,12-14H2,1H3,(H,31,35)(H,32,34)
InChIKeyGWGKFVRQJJODDS-UHFFFAOYSA-N
XLogP2.91
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 46241220) is 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(F)cc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is GWGKFVRQJJODDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O3/c1-15-2-3-17(11-30-15)24(36)6-4-21(5-7-24)33-13-20(14-33)32-22(34)12-31-23(35)16-8-18(25(27,28)29)10-19(26)9-16/h2-3,8-11,20-21,36H,4-7,12-14H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 508.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).