N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine

C22H22ClF3N4O — CID 66787355

IUPACN-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine
SMILESFC(F)(F)c1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H22ClF3N4O/c23-17-12-14(3-4-18(17)27-15-6-9-31-10-7-15)16-5-8-30-19(11-13-1-2-13)28-29-21(30)20(16)22(24,25)26/h3-5,8,12-13,15,27H,1-2,6-7,9-11H2
InChIKeyXQCCADHVKCTQDD-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.61
Rot. Bonds5

About N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine

N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine (PubChem CID 66787355) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine
PubChem CID66787355
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC NameN-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine
SMILESFC(F)(F)c1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H22ClF3N4O/c23-17-12-14(3-4-18(17)27-15-6-9-31-10-7-15)16-5-8-30-19(11-13-1-2-13)28-29-21(30)20(16)22(24,25)26/h3-5,8,12-13,15,27H,1-2,6-7,9-11H2
InChIKeyXQCCADHVKCTQDD-UHFFFAOYSA-N
XLogP5.61
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine?
The IUPAC name of N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine (CID 66787355) is N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine.
What is the SMILES notation for N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine?
The canonical SMILES for N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine is FC(F)(F)c1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12.
What is the InChIKey of N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine?
The InChIKey is XQCCADHVKCTQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c23-17-12-14(3-4-18(17)27-15-6-9-31-10-7-15)16-5-8-30-19(11-13-1-2-13)28-29-21(30)20(16)22(24,25)26/h3-5,8,12-13,15,27H,1-2,6-7,9-11H2.
What are the key properties of N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine?
N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine has a molecular weight of 450.89 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]oxan-4-amine is sourced from PubChem (CID 66787355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).