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

C26H21ClF8N6O3 — CID 155306050

IUPAC2-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
SMILESCC(C)OCN(C(=O)c1cc(-c2cnn3c2C(F)Oc2c(C(F)(C(F)(F)F)C(F)(F)F)nn(C)c2-3)ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C26H21ClF8N6O3/c1-12(2)43-11-40(23(10-36)6-7-23)22(42)14-8-13(4-5-16(14)27)15-9-37-41-17(15)20(28)44-18-19(38-39(3)21(18)41)24(29,25(30,31)32)26(33,34)35/h4-5,8-9,12,20H,6-7,11H2,1-3H3
InChIKeyXPUFSMVKBUKXEW-UHFFFAOYSA-N
MW652.93 g/mol
LogP6.46
Rot. Bonds7

About 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

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 (PubChem CID 155306050) has the molecular formula C26H21ClF8N6O3 and a molecular weight of 652.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155306050
Molecular FormulaC26H21ClF8N6O3
Molecular Weight652.93 g/mol
Exact Mass652.12
IUPAC Name2-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
SMILESCC(C)OCN(C(=O)c1cc(-c2cnn3c2C(F)Oc2c(C(F)(C(F)(F)F)C(F)(F)F)nn(C)c2-3)ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C26H21ClF8N6O3/c1-12(2)43-11-40(23(10-36)6-7-23)22(42)14-8-13(4-5-16(14)27)15-9-37-41-17(15)20(28)44-18-19(38-39(3)21(18)41)24(29,25(30,31)32)26(33,34)35/h4-5,8-9,12,20H,6-7,11H2,1-3H3
InChIKeyXPUFSMVKBUKXEW-UHFFFAOYSA-N
XLogP6.46
TPSA98.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OCN(C(=O)c1cc(-c2cnn3c2C(F)Oc2c(C(F)(C(F)(F)F)C(F)(F)F)nn(C)c2-3)ccc1Cl)C1(C#N)CC1.
What is the InChIKey of 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?
The InChIKey is XPUFSMVKBUKXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF8N6O3/c1-12(2)43-11-40(23(10-36)6-7-23)22(42)14-8-13(4-5-16(14)27)15-9-37-41-17(15)20(28)44-18-19(38-39(3)21(18)41)24(29,25(30,31)32)26(33,34)35/h4-5,8-9,12,20H,6-7,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 652.93 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155306050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).