(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C43H31Cl2F3N6O6 — CID 6639948

IUPAC(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1[C@@H]2C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@H](c3ccc(OCc4ccccc4)cc3O)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C43H31Cl2F3N6O6/c44-27-13-11-25(12-14-27)42-32(38(56)53(39(42)57)50-37-33(45)19-26(22-49-37)43(46,47)48)21-34-30(17-18-51-40(58)52(41(59)54(34)51)28-9-5-2-6-10-28)36(42)31-16-15-29(20-35(31)55)60-23-24-7-3-1-4-8-24/h1-17,19-20,22,32,34,36,55H,18,21,23H2,(H,49,50)/t32-,34+,36+,42+/m0/s1
InChIKeySLGOKAILVONQFF-NODLAFBPSA-N
MW855.66 g/mol
LogP7.42
Rot. Bonds8

About (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639948) has the molecular formula C43H31Cl2F3N6O6 and a molecular weight of 855.66 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639948
Molecular FormulaC43H31Cl2F3N6O6
Molecular Weight855.66 g/mol
Exact Mass854.16
IUPAC Name(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1[C@@H]2C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@H](c3ccc(OCc4ccccc4)cc3O)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C43H31Cl2F3N6O6/c44-27-13-11-25(12-14-27)42-32(38(56)53(39(42)57)50-37-33(45)19-26(22-49-37)43(46,47)48)21-34-30(17-18-51-40(58)52(41(59)54(34)51)28-9-5-2-6-10-28)36(42)31-16-15-29(20-35(31)55)60-23-24-7-3-1-4-8-24/h1-17,19-20,22,32,34,36,55H,18,21,23H2,(H,49,50)/t32-,34+,36+,42+/m0/s1
InChIKeySLGOKAILVONQFF-NODLAFBPSA-N
XLogP7.42
TPSA140.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.66
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4610403
11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(6-hydroxy-4H-chromen-3-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4154728
6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4224947
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649155
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639905
13-(3-chlorophenyl)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5197046
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649157
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649150
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648448
(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648460
(1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640184
10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4622991

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639948) is (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=C1[C@@H]2C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@H](c3ccc(OCc4ccccc4)cc3O)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is SLGOKAILVONQFF-NODLAFBPSA-N. The full InChI is InChI=1S/C43H31Cl2F3N6O6/c44-27-13-11-25(12-14-27)42-32(38(56)53(39(42)57)50-37-33(45)19-26(22-49-37)43(46,47)48)21-34-30(17-18-51-40(58)52(41(59)54(34)51)28-9-5-2-6-10-28)36(42)31-16-15-29(20-35(31)55)60-23-24-7-3-1-4-8-24/h1-17,19-20,22,32,34,36,55H,18,21,23H2,(H,49,50)/t32-,34+,36+,42+/m0/s1.
What are the key properties of (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 855.66 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).