tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C43H42Cl2F4N6O5 — CID 164943311

About tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 164943311) has the molecular formula C43H42Cl2F4N6O5 and a molecular weight of 869.74 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 164943311
• Molecular Formula: C43H42Cl2F4N6O5
• Molecular Weight: 869.74 g/mol
• Exact Mass: 868.25
• IUPAC Name: tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(Cl)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C43H42Cl2F4N6O5/c1-22-17-30(53(18-23-7-12-26(57-5)13-8-23)19-24-9-14-27(58-6)15-10-24)50-36(33(22)43(47,48)49)31-34(44)38-32-37(35(31)46)51-40(45)52-39(32)54-20-25-11-16-28(29(54)21-59-38)55(25)41(56)60-42(2,3)4/h7-10,12-15,17,25,28-29H,11,16,18-21H2,1-6H3/t25-,28+,29-/m1/s1
• InChIKey: FWQOAHSUZXGPQT-QUFBTCJSSA-N
• XLogP: 10.04
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.74
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 164943311) is tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(Cl)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)n2)cc1.

What is the InChIKey of tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is FWQOAHSUZXGPQT-QUFBTCJSSA-N. The full InChI is InChI=1S/C43H42Cl2F4N6O5/c1-22-17-30(53(18-23-7-12-26(57-5)13-8-23)19-24-9-14-27(58-6)15-10-24)50-36(33(22)43(47,48)49)31-34(44)38-32-37(35(31)46)51-40(45)52-39(32)54-20-25-11-16-28(29(54)21-59-38)55(25)41(56)60-42(2,3)4/h7-10,12-15,17,25,28-29H,11,16,18-21H2,1-6H3/t25-,28+,29-/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 869.74 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S)-13-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,17-dichloro-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 164943311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).