N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide

C25H28F3N5O3 — CID 58548868

IUPACN-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIInChI=1S/C25H28F3N5O3/c1-15-2-3-17(11-29-15)24(35)8-6-19(7-9-24)33-13-18(14-33)31-22(34)12-30-23-20-10-16(25(26,27)28)4-5-21(20)36-32-23/h2-5,10-11,18-19,35H,6-9,12-14H2,1H3,(H,30,32)(H,31,34)
InChIKeyIZSAEJMECCHOCI-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.59
Rot. Bonds6

About N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide

N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide (PubChem CID 58548868) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide
PubChem CID58548868
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC NameN-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIInChI=1S/C25H28F3N5O3/c1-15-2-3-17(11-29-15)24(35)8-6-19(7-9-24)33-13-18(14-33)31-22(34)12-30-23-20-10-16(25(26,27)28)4-5-21(20)36-32-23/h2-5,10-11,18-19,35H,6-9,12-14H2,1H3,(H,30,32)(H,31,34)
InChIKeyIZSAEJMECCHOCI-UHFFFAOYSA-N
XLogP3.59
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide (CID 58548868) is N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide is Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1.
What is the InChIKey of N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide?
The InChIKey is IZSAEJMECCHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-15-2-3-17(11-29-15)24(35)8-6-19(7-9-24)33-13-18(14-33)31-22(34)12-30-23-20-10-16(25(26,27)28)4-5-21(20)36-32-23/h2-5,10-11,18-19,35H,6-9,12-14H2,1H3,(H,30,32)(H,31,34).
What are the key properties of N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide?
N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide has a molecular weight of 503.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]amino]acetamide is sourced from PubChem (CID 58548868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).