(4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

C25H24ClF3N6O6 — CID 131890245

About (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

(4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (PubChem CID 131890245) has the molecular formula C25H24ClF3N6O6 and a molecular weight of 596.95 g/mol. Its IUPAC name is (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

Molecular Properties

• Compound Name: (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
• PubChem CID: 131890245
• Molecular Formula: C25H24ClF3N6O6
• Molecular Weight: 596.95 g/mol
• Exact Mass: 596.14
• IUPAC Name: (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
• SMILES: COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)C[C@@H]1NC2=O
• InChI: InChI=1S/C25H24ClF3N6O6/c1-39-19-3-2-14-6-20(19)40-5-4-35-9-16(31-32-35)13-41-21-11-33(10-18(21)30-23(14)37)22(36)12-34-8-15(25(27,28)29)7-17(26)24(34)38/h2-3,6-9,18,21H,4-5,10-13H2,1H3,(H,30,37)/t18-,21-/m0/s1
• InChIKey: OEXCDDOAXMCKOM-RXVVDRJESA-N
• XLogP: 1.74
• TPSA: 129.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.95
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The IUPAC name of (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (CID 131890245) is (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

What is the SMILES notation for (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The canonical SMILES for (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)C[C@@H]1NC2=O.

What is the InChIKey of (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

The InChIKey is OEXCDDOAXMCKOM-RXVVDRJESA-N. The full InChI is InChI=1S/C25H24ClF3N6O6/c1-39-19-3-2-14-6-20(19)40-5-4-35-9-16(31-32-35)13-41-21-11-33(10-18(21)30-23(14)37)22(36)12-34-8-15(25(27,28)29)7-17(26)24(34)38/h2-3,6-9,18,21H,4-5,10-13H2,1H3,(H,30,37)/t18-,21-/m0/s1.

What are the key properties of (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?

(4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one has a molecular weight of 596.95 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is sourced from PubChem (CID 131890245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).