2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine

C23H23ClF2N6O — CID 10027806

IUPAC2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
InChIInChI=1S/C23H23ClF2N6O/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20/h3-5,7-8,10,13-14,20,28-29H,1-2,6,9,11-12H2
InChIKeyCOAPDRLJCXVDTP-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.84
Rot. Bonds7

About 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine

2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine (PubChem CID 10027806) has the molecular formula C23H23ClF2N6O and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine
PubChem CID10027806
Molecular FormulaC23H23ClF2N6O
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
InChIInChI=1S/C23H23ClF2N6O/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20/h3-5,7-8,10,13-14,20,28-29H,1-2,6,9,11-12H2
InChIKeyCOAPDRLJCXVDTP-UHFFFAOYSA-N
XLogP4.84
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine with MolForge

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Related Compounds

[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2-piperidin-2-yl-ethyl)-amine
CID 9954791
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 10004800
(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-ylamino]-ethyl}-piperidin-1-yl)-acetic acid
CID 10051489
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-{2-[1-(2,2-difluoro-ethyl)-piperidin-2-yl]-ethyl}-amine
CID 10074752
(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-ylamino]-ethyl}-piperidin-1-yl)-acetic acid ethyl ester
CID 10098302
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-[2-(1-phenyl-piperidin-2-yl)-ethyl]-amine
CID 10324635
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-6-methyl-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 10367956
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-piperidin-2-yl-ethyl)-amine
CID 10390121
2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-ylamino]-ethyl}-piperidin-1-yl)-ethanol
CID 10390490
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-benzooxazol-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 44404152
[2-(3-Chloro-benzyl)-benzooxazol-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 10023890
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-{2-[1-(2,2,2-trifluoro-ethyl)-piperidin-2-yl]-ethyl}-amine
CID 10052373

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine (CID 10027806) is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine is FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1.
What is the InChIKey of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine?
The InChIKey is COAPDRLJCXVDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20/h3-5,7-8,10,13-14,20,28-29H,1-2,6,9,11-12H2.
What are the key properties of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine?
2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine has a molecular weight of 472.93 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-piperidin-2-ylethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 10027806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).