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

C28H35F3N4O4 — CID 46241610

IUPACN-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)Oc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C28H35F3N4O4/c1-26(2,3)39-24-8-7-20(14-32-24)27(38)11-9-22(10-12-27)35-16-21(17-35)34-23(36)15-33-25(37)18-5-4-6-19(13-18)28(29,30)31/h4-8,13-14,21-22,38H,9-12,15-17H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyKODLQRCYGZOTLD-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.64
Rot. Bonds7

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

N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46241610) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46241610
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC NameN-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)Oc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C28H35F3N4O4/c1-26(2,3)39-24-8-7-20(14-32-24)27(38)11-9-22(10-12-27)35-16-21(17-35)34-23(36)15-33-25(37)18-5-4-6-19(13-18)28(29,30)31/h4-8,13-14,21-22,38H,9-12,15-17H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyKODLQRCYGZOTLD-UHFFFAOYSA-N
XLogP3.64
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46241610) is N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)(C)Oc1ccc(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-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KODLQRCYGZOTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-26(2,3)39-24-8-7-20(14-32-24)27(38)11-9-22(10-12-27)35-16-21(17-35)34-23(36)15-33-25(37)18-5-4-6-19(13-18)28(29,30)31/h4-8,13-14,21-22,38H,9-12,15-17H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.61 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-hydroxy-4-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).