[3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid

C19H20ClF3N4O4 — CID 22170133

IUPAC[3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid
SMILESCc1onc(-c2ncc(C(F)(F)F)cc2Cl)c1C(=O)NC1CCCC(CNC(=O)O)C1
InChIInChI=1S/C19H20ClF3N4O4/c1-9-14(17(28)26-12-4-2-3-10(5-12)7-25-18(29)30)16(27-31-9)15-13(20)6-11(8-24-15)19(21,22)23/h6,8,10,12,25H,2-5,7H2,1H3,(H,26,28)(H,29,30)
InChIKeyYLFUZPUDJMUPLW-UHFFFAOYSA-N
MW460.84 g/mol
LogP4.27
Rot. Bonds5

About [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid

[3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid (PubChem CID 22170133) has the molecular formula C19H20ClF3N4O4 and a molecular weight of 460.84 g/mol. Its IUPAC name is [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid
PubChem CID22170133
Molecular FormulaC19H20ClF3N4O4
Molecular Weight460.84 g/mol
Exact Mass460.11
IUPAC Name[3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid
SMILESCc1onc(-c2ncc(C(F)(F)F)cc2Cl)c1C(=O)NC1CCCC(CNC(=O)O)C1
InChIInChI=1S/C19H20ClF3N4O4/c1-9-14(17(28)26-12-4-2-3-10(5-12)7-25-18(29)30)16(27-31-9)15-13(20)6-11(8-24-15)19(21,22)23/h6,8,10,12,25H,2-5,7H2,1H3,(H,26,28)(H,29,30)
InChIKeyYLFUZPUDJMUPLW-UHFFFAOYSA-N
XLogP4.27
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid?
The IUPAC name of [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid (CID 22170133) is [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid is Cc1onc(-c2ncc(C(F)(F)F)cc2Cl)c1C(=O)NC1CCCC(CNC(=O)O)C1.
What is the InChIKey of [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid?
The InChIKey is YLFUZPUDJMUPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O4/c1-9-14(17(28)26-12-4-2-3-10(5-12)7-25-18(29)30)16(27-31-9)15-13(20)6-11(8-24-15)19(21,22)23/h6,8,10,12,25H,2-5,7H2,1H3,(H,26,28)(H,29,30).
What are the key properties of [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid?
[3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid has a molecular weight of 460.84 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 22170133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).