2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide

C21H14ClF8N5O2 — CID 155305874

IUPAC2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide
SMILESCn1nc(C(F)(C(F)(F)F)C(F)(F)F)c2c1-n1ncc(-c3ccc(Cl)c(C(=O)NC4CC4)c3)c1C(F)O2
InChIInChI=1S/C21H14ClF8N5O2/c1-34-18-14(15(33-34)19(24,20(25,26)27)21(28,29)30)37-16(23)13-11(7-31-35(13)18)8-2-5-12(22)10(6-8)17(36)32-9-3-4-9/h2,5-7,9,16H,3-4H2,1H3,(H,32,36)
InChIKeyAYFKTLNEYMFIFH-UHFFFAOYSA-N
MW555.81 g/mol
LogP5.47
Rot. Bonds4

About 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide

2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide (PubChem CID 155305874) has the molecular formula C21H14ClF8N5O2 and a molecular weight of 555.81 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide
PubChem CID155305874
Molecular FormulaC21H14ClF8N5O2
Molecular Weight555.81 g/mol
Exact Mass555.07
IUPAC Name2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide
SMILESCn1nc(C(F)(C(F)(F)F)C(F)(F)F)c2c1-n1ncc(-c3ccc(Cl)c(C(=O)NC4CC4)c3)c1C(F)O2
InChIInChI=1S/C21H14ClF8N5O2/c1-34-18-14(15(33-34)19(24,20(25,26)27)21(28,29)30)37-16(23)13-11(7-31-35(13)18)8-2-5-12(22)10(6-8)17(36)32-9-3-4-9/h2,5-7,9,16H,3-4H2,1H3,(H,32,36)
InChIKeyAYFKTLNEYMFIFH-UHFFFAOYSA-N
XLogP5.47
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide with MolForge

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Related Compounds

2-chloro-N-(1-cyanocyclopropyl)-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]-N-(propan-2-yloxymethyl)benzamide
CID 155306050
2-chloro-N-cyclopropyl-5-[1-[4-ethynyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 130356970
2-chloro-N-cyclopropyl-5-[1-[4-ethenyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 130356967
2-chloro-N-cyclopropyl-5-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 130357088
5-[1-[4-bromo-1-methyl-3-(trifluoromethylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283651
2-chloro-N-cyclopropyl-5-[2-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,3-oxazol-5-yl]benzamide
CID 126498384
2-chloro-N-cyclopropyl-5-[1-[3-[1,1,2,3,3,3-hexafluoro-2-(fluoromethyl)propoxy]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 137419523
2-chloro-N-cyclopropyl-5-[3-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]benzamide
CID 126498372
2-chloro-N-cyclopropyl-5-[1-[1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129305995
5-[1-[4-bromo-1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283673
2-chloro-N-cyclopropyl-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129283611
5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
CID 129283668

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide (CID 155305874) is 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide is Cn1nc(C(F)(C(F)(F)F)C(F)(F)F)c2c1-n1ncc(-c3ccc(Cl)c(C(=O)NC4CC4)c3)c1C(F)O2.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide?
The InChIKey is AYFKTLNEYMFIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF8N5O2/c1-34-18-14(15(33-34)19(24,20(25,26)27)21(28,29)30)37-16(23)13-11(7-31-35(13)18)8-2-5-12(22)10(6-8)17(36)32-9-3-4-9/h2,5-7,9,16H,3-4H2,1H3,(H,32,36).
What are the key properties of 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide?
2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide has a molecular weight of 555.81 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[8-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methyl-7-oxa-1,3,4,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-10-yl]benzamide is sourced from PubChem (CID 155305874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).