3-chloro-5-[(4R,7S,8R)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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

C27H25ClF6N6O3 — CID 176865863

About 3-chloro-5-[(4R,7S,8R)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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 176865863) has the molecular formula C27H25ClF6N6O3 and a molecular weight of 630.98 g/mol. Its IUPAC name is 3-chloro-5-[(4R,7S,8R)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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: 176865863
• Molecular Formula: C27H25ClF6N6O3
• Molecular Weight: 630.98 g/mol
• Exact Mass: 630.16
• IUPAC Name: 3-chloro-5-[(4R,7S,8R)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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(OCC5(C(F)F)COC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CCO3)c1
• InChI: InChI=1S/C27H25ClF6N6O3/c28-14-6-11(35)5-13(18(14)27(32,33)34)20-19(29)21-17-22(39-25(38-21)43-10-26(24(30)31)8-41-9-26)40-7-12-1-2-15(36-12)16(40)3-4-42-23(17)37-20/h5-6,12,15-16,24,36H,1-4,7-10,35H2/t12-,15+,16-/m1/s1
• InChIKey: IXYRKGJLISGUQI-UHOFOFEASA-N
• XLogP: 4.84
• TPSA: 107.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.98
LogP ≤ 5	4.84
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)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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 176865863) is 3-chloro-5-[(4R,7S,8R)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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(OCC5(C(F)F)COC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CCO3)c1.

What is the InChIKey of 3-chloro-5-[(4R,7S,8R)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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 IXYRKGJLISGUQI-UHOFOFEASA-N. The full InChI is InChI=1S/C27H25ClF6N6O3/c28-14-6-11(35)5-13(18(14)27(32,33)34)20-19(29)21-17-22(39-25(38-21)43-10-26(24(30)31)8-41-9-26)40-7-12-1-2-15(36-12)16(40)3-4-42-23(17)37-20/h5-6,12,15-16,24,36H,1-4,7-10,35H2/t12-,15+,16-/m1/s1.

What are the key properties of 3-chloro-5-[(4R,7S,8R)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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 630.98 g/mol, XLogP of 4.84, 5 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)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-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 176865863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).