3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline

C29H26ClF7N6O3 — CID 176865878

About 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline

3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline (PubChem CID 176865878) has the molecular formula C29H26ClF7N6O3 and a molecular weight of 675.01 g/mol. Its IUPAC name is 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
• PubChem CID: 176865878
• Molecular Formula: C29H26ClF7N6O3
• Molecular Weight: 675.01 g/mol
• Exact Mass: 674.16
• IUPAC Name: 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
• SMILES: Nc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OCC56COC(C(F)(F)F)(C5)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CCO3)c1
• InChI: InChI=1S/C29H26ClF7N6O3/c30-15-6-12(38)5-14(19(15)28(32,33)34)21-20(31)22-18-23(43-7-13-1-2-16(39-13)17(43)3-4-44-24(18)40-21)42-25(41-22)45-10-26-8-27(9-26,46-11-26)29(35,36)37/h5-6,13,16-17,39H,1-4,7-11,38H2/t13-,16+,17-,26?,27?/m1/s1
• InChIKey: KKIXPBOFJDXOQB-OMJPTVLQSA-N
• XLogP: 5.67
• TPSA: 107.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.01
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?

The IUPAC name of 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline (CID 176865878) is 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline is Nc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OCC56COC(C(F)(F)F)(C5)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CCO3)c1.

What is the InChIKey of 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?

The InChIKey is KKIXPBOFJDXOQB-OMJPTVLQSA-N. The full InChI is InChI=1S/C29H26ClF7N6O3/c30-15-6-12(38)5-14(19(15)28(32,33)34)21-20(31)22-18-23(43-7-13-1-2-16(39-13)17(43)3-4-44-24(18)40-21)42-25(41-22)45-10-26-8-27(9-26,46-11-26)29(35,36)37/h5-6,13,16-17,39H,1-4,7-11,38H2/t13-,16+,17-,26?,27?/m1/s1.

What are the key properties of 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?

3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline has a molecular weight of 675.01 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176865878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).