(1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione

C26H26ClF3N4O4 — CID 124814917

IUPAC(1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
SMILESCOc1ccc([C@@H]2[C@@H]3[C@H]4C[C@@H]([C@@H]3ON2C)[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]42)cc1
InChIInChI=1S/C26H26ClF3N4O4/c1-33-21(12-3-5-14(37-2)6-4-12)20-15-10-16(22(20)38-33)19-18(15)24(35)34(25(19)36)8-7-31-23-17(27)9-13(11-32-23)26(28,29)30/h3-6,9,11,15-16,18-22H,7-8,10H2,1-2H3,(H,31,32)/t15-,16+,18-,19-,20-,21+,22-/m0/s1
InChIKeyZFOWGWQJAHTNCY-WLAQJXKYSA-N
MW550.97 g/mol
LogP4.03
Rot. Bonds6

About (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione

(1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione (PubChem CID 124814917) has the molecular formula C26H26ClF3N4O4 and a molecular weight of 550.97 g/mol. Its IUPAC name is (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione.

Molecular Properties

Compound Name(1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
PubChem CID124814917
Molecular FormulaC26H26ClF3N4O4
Molecular Weight550.97 g/mol
Exact Mass550.16
IUPAC Name(1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
SMILESCOc1ccc([C@@H]2[C@@H]3[C@H]4C[C@@H]([C@@H]3ON2C)[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]42)cc1
InChIInChI=1S/C26H26ClF3N4O4/c1-33-21(12-3-5-14(37-2)6-4-12)20-15-10-16(22(20)38-33)19-18(15)24(35)34(25(19)36)8-7-31-23-17(27)9-13(11-32-23)26(28,29)30/h3-6,9,11,15-16,18-22H,7-8,10H2,1-2H3,(H,31,32)/t15-,16+,18-,19-,20-,21+,22-/m0/s1
InChIKeyZFOWGWQJAHTNCY-WLAQJXKYSA-N
XLogP4.03
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.97
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?
The IUPAC name of (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione (CID 124814917) is (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione.
What is the SMILES notation for (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?
The canonical SMILES for (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione is COc1ccc([C@@H]2[C@@H]3[C@H]4C[C@@H]([C@@H]3ON2C)[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]42)cc1.
What is the InChIKey of (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?
The InChIKey is ZFOWGWQJAHTNCY-WLAQJXKYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O4/c1-33-21(12-3-5-14(37-2)6-4-12)20-15-10-16(22(20)38-33)19-18(15)24(35)34(25(19)36)8-7-31-23-17(27)9-13(11-32-23)26(28,29)30/h3-6,9,11,15-16,18-22H,7-8,10H2,1-2H3,(H,31,32)/t15-,16+,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?
(1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione has a molecular weight of 550.97 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7R,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione is sourced from PubChem (CID 124814917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).