(4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H23ClF3N3O9 — CID 58648341

IUPAC(4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C28H23ClF3N3O9/c1-8-10-3-5-14(35-26(43)34-13-4-2-9(29)6-11(13)28(30,31)32)21(38)17(10)22(39)19-16(8)20(37)12-7-15(36)18(25(33)42)23(40)27(12,44)24(19)41/h2-6,8,12,16,20,37-40,44H,7H2,1H3,(H2,33,42)(H2,34,35,43)/t8-,12+,16+,20+,27+/m0/s1
InChIKeyNQYSYVYYHQLTGC-NQGSSJTNSA-N
MW637.95 g/mol
LogP3.27
Rot. Bonds3

About (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648341) has the molecular formula C28H23ClF3N3O9 and a molecular weight of 637.95 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58648341
Molecular FormulaC28H23ClF3N3O9
Molecular Weight637.95 g/mol
Exact Mass637.11
IUPAC Name(4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C28H23ClF3N3O9/c1-8-10-3-5-14(35-26(43)34-13-4-2-9(29)6-11(13)28(30,31)32)21(38)17(10)22(39)19-16(8)20(37)12-7-15(36)18(25(33)42)23(40)27(12,44)24(19)41/h2-6,8,12,16,20,37-40,44H,7H2,1H3,(H2,33,42)(H2,34,35,43)/t8-,12+,16+,20+,27+/m0/s1
InChIKeyNQYSYVYYHQLTGC-NQGSSJTNSA-N
XLogP3.27
TPSA219.51 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.95
LogP ≤ 53.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648341) is (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NQYSYVYYHQLTGC-NQGSSJTNSA-N. The full InChI is InChI=1S/C28H23ClF3N3O9/c1-8-10-3-5-14(35-26(43)34-13-4-2-9(29)6-11(13)28(30,31)32)21(38)17(10)22(39)19-16(8)20(37)12-7-15(36)18(25(33)42)23(40)27(12,44)24(19)41/h2-6,8,12,16,20,37-40,44H,7H2,1H3,(H2,33,42)(H2,34,35,43)/t8-,12+,16+,20+,27+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 637.95 g/mol, XLogP of 3.27, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).