1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol

C23H28F3N5O4 — CID 11951426

IUPAC1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C23H28F3N5O4/c24-23(25,26)35-21-4-2-1-3-16(21)11-28-22-9-19(20(12-29-22)31(33)34)27-10-15-5-7-17(8-6-15)30-13-18(32)14-30/h1-4,9,12,15,17-18,32H,5-8,10-11,13-14H2,(H2,27,28,29)
InChIKeyHKPFYDLBFYIVCH-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.15
Rot. Bonds9

About 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol

1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol (PubChem CID 11951426) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol
PubChem CID11951426
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Name1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C23H28F3N5O4/c24-23(25,26)35-21-4-2-1-3-16(21)11-28-22-9-19(20(12-29-22)31(33)34)27-10-15-5-7-17(8-6-15)30-13-18(32)14-30/h1-4,9,12,15,17-18,32H,5-8,10-11,13-14H2,(H2,27,28,29)
InChIKeyHKPFYDLBFYIVCH-UHFFFAOYSA-N
XLogP4.15
TPSA112.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol?
The IUPAC name of 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol (CID 11951426) is 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol?
The canonical SMILES for 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)cc1NCC1CCC(N2CC(O)C2)CC1.
What is the InChIKey of 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol?
The InChIKey is HKPFYDLBFYIVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O4/c24-23(25,26)35-21-4-2-1-3-16(21)11-28-22-9-19(20(12-29-22)31(33)34)27-10-15-5-7-17(8-6-15)30-13-18(32)14-30/h1-4,9,12,15,17-18,32H,5-8,10-11,13-14H2,(H2,27,28,29).
What are the key properties of 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol?
1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol has a molecular weight of 495.50 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]-4-pyridinyl]amino]methyl]cyclohexyl]azetidin-3-ol is sourced from PubChem (CID 11951426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).