tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate

C52H58ClF5N8O8S — CID 170649713

About tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate

tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 170649713) has the molecular formula C52H58ClF5N8O8S and a molecular weight of 1085.59 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate
• PubChem CID: 170649713
• Molecular Formula: C52H58ClF5N8O8S
• Molecular Weight: 1085.59 g/mol
• Exact Mass: 1084.37
• IUPAC Name: tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3C(Cl)=C4OCCN([C@H](C)c5cccnc5NC(=O)OC(C)(C)C)c5nc(OCC6CCN(S(C)(=O)=O)CC6)nc(c54)C3(F)F)n2)cc1
• InChI: InChI=1S/C52H58ClF5N8O8S/c1-30-26-38(64(27-32-11-15-35(70-6)16-12-32)28-33-13-17-36(71-7)18-14-33)60-43(40(30)52(56,57)58)41-42(53)44-39-45(51(41,54)55)61-48(73-29-34-19-22-65(23-20-34)75(8,68)69)63-47(39)66(24-25-72-44)31(2)37-10-9-21-59-46(37)62-49(67)74-50(3,4)5/h9-18,21,26,31,34,41H,19-20,22-25,27-29H2,1-8H3,(H,59,62,67)/t31-,41?/m1/s1
• InChIKey: PVJDUWXBGDPQFQ-BMVKGXSHSA-N
• XLogP: 10.61
• TPSA: 170.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.59
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate (CID 170649713) is tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3C(Cl)=C4OCCN([C@H](C)c5cccnc5NC(=O)OC(C)(C)C)c5nc(OCC6CCN(S(C)(=O)=O)CC6)nc(c54)C3(F)F)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate?

The InChIKey is PVJDUWXBGDPQFQ-BMVKGXSHSA-N. The full InChI is InChI=1S/C52H58ClF5N8O8S/c1-30-26-38(64(27-32-11-15-35(70-6)16-12-32)28-33-13-17-36(71-7)18-14-33)60-43(40(30)52(56,57)58)41-42(53)44-39-45(51(41,54)55)61-48(73-29-34-19-22-65(23-20-34)75(8,68)69)63-47(39)66(24-25-72-44)31(2)37-10-9-21-59-46(37)62-49(67)74-50(3,4)5/h9-18,21,26,31,34,41H,19-20,22-25,27-29H2,1-8H3,(H,59,62,67)/t31-,41?/m1/s1.

What are the key properties of tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate?

tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 1085.59 g/mol, XLogP of 10.61, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6,6-difluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),8-tetraen-13-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 170649713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).