7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine

C24H20ClF3N4O2 — CID 175989563

IUPAC7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine
SMILESCOc1ccc(CN2C=CC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=C3OCCC32)cc1
InChIInChI=1S/C24H20ClF3N4O2/c1-33-17-5-2-15(3-6-17)13-31-10-8-18(23-21(31)9-11-34-23)19-12-16(25)4-7-20(19)32-14-22(29-30-32)24(26,27)28/h2-8,10,12,14,21H,9,11,13H2,1H3
InChIKeySNKXLOONHIAOEG-UHFFFAOYSA-N
MW488.90 g/mol
LogP5.48
Rot. Bonds5

About 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine

7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine (PubChem CID 175989563) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine.

Molecular Properties

Compound Name7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine
PubChem CID175989563
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC Name7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine
SMILESCOc1ccc(CN2C=CC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=C3OCCC32)cc1
InChIInChI=1S/C24H20ClF3N4O2/c1-33-17-5-2-15(3-6-17)13-31-10-8-18(23-21(31)9-11-34-23)19-12-16(25)4-7-20(19)32-14-22(29-30-32)24(26,27)28/h2-8,10,12,14,21H,9,11,13H2,1H3
InChIKeySNKXLOONHIAOEG-UHFFFAOYSA-N
XLogP5.48
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[1-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propyl]naphthalene-2-carboxylate
CID 171393932
14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
CID 123156577
4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide
CID 149428433
4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylindazol-5-yl)-2-oxopentan-3-yl]pyridin-2-one
CID 157250809
4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine
CID 118277193
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 130468089
13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123911868
(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
CID 134519930
(6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,6-dimethyl-2-phenyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
CID 126508450
13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-5,9-dimethyl-4,5,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),3,14,16-pentaen-8-one
CID 137166832
4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole
CID 62401547
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-4-pyrazin-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one
CID 118277133

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine?
The IUPAC name of 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine (CID 175989563) is 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine.
What is the SMILES notation for 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine?
The canonical SMILES for 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine is COc1ccc(CN2C=CC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=C3OCCC32)cc1.
What is the InChIKey of 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine?
The InChIKey is SNKXLOONHIAOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-33-17-5-2-15(3-6-17)13-31-10-8-18(23-21(31)9-11-34-23)19-12-16(25)4-7-20(19)32-14-22(29-30-32)24(26,27)28/h2-8,10,12,14,21H,9,11,13H2,1H3.
What are the key properties of 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine?
7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine has a molecular weight of 488.90 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-[(4-methoxyphenyl)methyl]-3,3a-dihydro-2H-furo[3,2-b]pyridine is sourced from PubChem (CID 175989563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).