(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid

C25H30FN5O3 — CID 123275865

IUPAC(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid
SMILESCC1(CN(C(=O)O)c2onc(C(C)(C)C)c2F)CCCC(Cn2cnc3ccc(C#N)cc32)C1
InChIInChI=1S/C25H30FN5O3/c1-24(2,3)21-20(26)22(34-29-21)31(23(32)33)14-25(4)9-5-6-17(11-25)13-30-15-28-18-8-7-16(12-27)10-19(18)30/h7-8,10,15,17H,5-6,9,11,13-14H2,1-4H3,(H,32,33)
InChIKeyYCIVRJJPFCSFAH-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.71
Rot. Bonds5

About (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid

(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid (PubChem CID 123275865) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid.

Molecular Properties

Compound Name(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid
PubChem CID123275865
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid
SMILESCC1(CN(C(=O)O)c2onc(C(C)(C)C)c2F)CCCC(Cn2cnc3ccc(C#N)cc32)C1
InChIInChI=1S/C25H30FN5O3/c1-24(2,3)21-20(26)22(34-29-21)31(23(32)33)14-25(4)9-5-6-17(11-25)13-30-15-28-18-8-7-16(12-27)10-19(18)30/h7-8,10,15,17H,5-6,9,11,13-14H2,1-4H3,(H,32,33)
InChIKeyYCIVRJJPFCSFAH-UHFFFAOYSA-N
XLogP5.71
TPSA108.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid?
The IUPAC name of (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid (CID 123275865) is (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid.
What is the SMILES notation for (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid?
The canonical SMILES for (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid is CC1(CN(C(=O)O)c2onc(C(C)(C)C)c2F)CCCC(Cn2cnc3ccc(C#N)cc32)C1.
What is the InChIKey of (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid?
The InChIKey is YCIVRJJPFCSFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-24(2,3)21-20(26)22(34-29-21)31(23(32)33)14-25(4)9-5-6-17(11-25)13-30-15-28-18-8-7-16(12-27)10-19(18)30/h7-8,10,15,17H,5-6,9,11,13-14H2,1-4H3,(H,32,33).
What are the key properties of (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid?
(3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid has a molecular weight of 467.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-fluoro-1,2-oxazol-5-yl)-[[3-[(6-cyanobenzimidazol-1-yl)methyl]-1-methylcyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 123275865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).