N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

C26H30F3N5O2 — CID 54754599

IUPACN-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4ccccc4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H30F3N5O2/c1-33-22-8-7-18(26(27,28)29)13-21(22)24(32-33)30-14-23(35)31-19-15-34(16-19)20-9-11-25(36,12-10-20)17-5-3-2-4-6-17/h2-8,13,19-20,36H,9-12,14-16H2,1H3,(H,30,32)(H,31,35)
InChIKeyAJXMFVPNJZODJM-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.63
Rot. Bonds6

About N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 54754599) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID54754599
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC NameN-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4ccccc4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H30F3N5O2/c1-33-22-8-7-18(26(27,28)29)13-21(22)24(32-33)30-14-23(35)31-19-15-34(16-19)20-9-11-25(36,12-10-20)17-5-3-2-4-6-17/h2-8,13,19-20,36H,9-12,14-16H2,1H3,(H,30,32)(H,31,35)
InChIKeyAJXMFVPNJZODJM-UHFFFAOYSA-N
XLogP3.63
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 54754599) is N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is Cn1nc(NCC(=O)NC2CN(C3CCC(O)(c4ccccc4)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is AJXMFVPNJZODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-33-22-8-7-18(26(27,28)29)13-21(22)24(32-33)30-14-23(35)31-19-15-34(16-19)20-9-11-25(36,12-10-20)17-5-3-2-4-6-17/h2-8,13,19-20,36H,9-12,14-16H2,1H3,(H,30,32)(H,31,35).
What are the key properties of N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 501.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54754599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).