4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine

C26H13ClF6N8O — CID 87716376

IUPAC4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine
SMILESFC(F)(F)c1cc(Cn2nnc(-c3nncc4noc(-c5ccccc5Cl)c34)c2-c2cncnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H13ClF6N8O/c27-18-4-2-1-3-17(18)24-20-19(39-42-24)10-36-37-21(20)22-23(14-8-34-12-35-9-14)41(40-38-22)11-13-5-15(25(28,29)30)7-16(6-13)26(31,32)33/h1-10,12H,11H2
InChIKeyPDSMVCTWFXNMPN-UHFFFAOYSA-N
MW602.89 g/mol
LogP6.74
Rot. Bonds5

About 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine

4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine (PubChem CID 87716376) has the molecular formula C26H13ClF6N8O and a molecular weight of 602.89 g/mol. Its IUPAC name is 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine
PubChem CID87716376
Molecular FormulaC26H13ClF6N8O
Molecular Weight602.89 g/mol
Exact Mass602.08
IUPAC Name4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine
SMILESFC(F)(F)c1cc(Cn2nnc(-c3nncc4noc(-c5ccccc5Cl)c34)c2-c2cncnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H13ClF6N8O/c27-18-4-2-1-3-17(18)24-20-19(39-42-24)10-36-37-21(20)22-23(14-8-34-12-35-9-14)41(40-38-22)11-13-5-15(25(28,29)30)7-16(6-13)26(31,32)33/h1-10,12H,11H2
InChIKeyPDSMVCTWFXNMPN-UHFFFAOYSA-N
XLogP6.74
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.89
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine
CID 87705436
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-[5-(2-chlorophenyl)-3-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 87716662
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716231
[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
CID 87716496
4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde
CID 10290025
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 59644536
5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-4-(2-chlorobenzoyl)-1,2-oxazole-3-carbaldehyde
CID 87705600
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 59644539
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 10312020
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-chlorophenyl)-1,2-oxazol-4-yl]methanone
CID 87705496
[5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(hydroxymethyl)-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
CID 86601256
3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one
CID 151343269

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine?
The IUPAC name of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine (CID 87716376) is 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine.
What is the SMILES notation for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine?
The canonical SMILES for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine is FC(F)(F)c1cc(Cn2nnc(-c3nncc4noc(-c5ccccc5Cl)c34)c2-c2cncnc2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine?
The InChIKey is PDSMVCTWFXNMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13ClF6N8O/c27-18-4-2-1-3-17(18)24-20-19(39-42-24)10-36-37-21(20)22-23(14-8-34-12-35-9-14)41(40-38-22)11-13-5-15(25(28,29)30)7-16(6-13)26(31,32)33/h1-10,12H,11H2.
What are the key properties of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine?
4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine has a molecular weight of 602.89 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-(2-chlorophenyl)-[1,2]oxazolo[3,4-d]pyridazine is sourced from PubChem (CID 87716376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).