(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate

C22H24F2N4O2 — CID 168679314

IUPAC(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(COC(=O)C2CC[C@H](CNc3cccc4nncn34)C(F)(F)C2)cc1
InChIInChI=1S/C22H24F2N4O2/c1-15-5-7-16(8-6-15)13-30-21(29)17-9-10-18(22(23,24)11-17)12-25-19-3-2-4-20-27-26-14-28(19)20/h2-8,14,17-18,25H,9-13H2,1H3/t17?,18-/m1/s1
InChIKeyOSPWITHKOPDUNS-QRWMCTBCSA-N
MW414.46 g/mol
LogP4.24
Rot. Bonds6

About (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 168679314) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate
PubChem CID168679314
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(COC(=O)C2CC[C@H](CNc3cccc4nncn34)C(F)(F)C2)cc1
InChIInChI=1S/C22H24F2N4O2/c1-15-5-7-16(8-6-15)13-30-21(29)17-9-10-18(22(23,24)11-17)12-25-19-3-2-4-20-27-26-14-28(19)20/h2-8,14,17-18,25H,9-13H2,1H3/t17?,18-/m1/s1
InChIKeyOSPWITHKOPDUNS-QRWMCTBCSA-N
XLogP4.24
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate (CID 168679314) is (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate is Cc1ccc(COC(=O)C2CC[C@H](CNc3cccc4nncn34)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is OSPWITHKOPDUNS-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-15-5-7-16(8-6-15)13-30-21(29)17-9-10-18(22(23,24)11-17)12-25-19-3-2-4-20-27-26-14-28(19)20/h2-8,14,17-18,25H,9-13H2,1H3/t17?,18-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate?
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 168679314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).