3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline

C28H28ClF5N6O2 — CID 176852197

About 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline

3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline (PubChem CID 176852197) has the molecular formula C28H28ClF5N6O2 and a molecular weight of 611.02 g/mol. Its IUPAC name is 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline
• PubChem CID: 176852197
• Molecular Formula: C28H28ClF5N6O2
• Molecular Weight: 611.02 g/mol
• Exact Mass: 610.19
• IUPAC Name: 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline
• SMILES: Nc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CCCCC2CO3)c1
• InChI: InChI=1S/C28H28ClF5N6O2/c29-18-9-15(35)8-17(20(18)28(32,33)34)22-21(31)23-19-24(40-7-2-1-4-16(40)12-41-25(19)36-22)38-26(37-23)42-13-27-5-3-6-39(27)11-14(30)10-27/h8-9,14,16H,1-7,10-13,35H2/t14-,16?,27+/m1/s1
• InChIKey: KGYQCTZITLGZTC-DAULPAPPSA-N
• XLogP: 5.79
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.02
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The IUPAC name of 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline (CID 176852197) is 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline is Nc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CCCCC2CO3)c1.

What is the InChIKey of 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

The InChIKey is KGYQCTZITLGZTC-DAULPAPPSA-N. The full InChI is InChI=1S/C28H28ClF5N6O2/c29-18-9-15(35)8-17(20(18)28(32,33)34)22-21(31)23-19-24(40-7-2-1-4-16(40)12-41-25(19)36-22)38-26(37-23)42-13-27-5-3-6-39(27)11-14(30)10-27/h8-9,14,16H,1-7,10-13,35H2/t14-,16?,27+/m1/s1.

What are the key properties of 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline?

3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline has a molecular weight of 611.02 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176852197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).