[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate

C28H22ClF3N2O9 — CID 90725056

IUPAC[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
SMILESC[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](OC(=O)Nc3ccc(Cl)cc3C(F)(F)F)[C@@H]21
InChIInChI=1S/C28H22ClF3N2O9/c1-9-11-3-2-4-15(35)18(11)21(37)20-17(9)22(13-8-16(36)19(25(33)40)23(38)27(13,42)24(20)39)43-26(41)34-14-6-5-10(29)7-12(14)28(30,31)32/h2-7,9,13,17,19-20,22,35,42H,8H2,1H3,(H2,33,40)(H,34,41)/t9-,13+,17+,19?,20?,22+,27+/m0/s1
InChIKeyLXLYLWFJCVKAKD-JVKQOZBQSA-N
MW622.94 g/mol
LogP2.79
Rot. Bonds3

About [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate

[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 90725056) has the molecular formula C28H22ClF3N2O9 and a molecular weight of 622.94 g/mol. Its IUPAC name is [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
PubChem CID90725056
Molecular FormulaC28H22ClF3N2O9
Molecular Weight622.94 g/mol
Exact Mass622.10
IUPAC Name[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
SMILESC[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](OC(=O)Nc3ccc(Cl)cc3C(F)(F)F)[C@@H]21
InChIInChI=1S/C28H22ClF3N2O9/c1-9-11-3-2-4-15(35)18(11)21(37)20-17(9)22(13-8-16(36)19(25(33)40)23(38)27(13,42)24(20)39)43-26(41)34-14-6-5-10(29)7-12(14)28(30,31)32/h2-7,9,13,17,19-20,22,35,42H,8H2,1H3,(H2,33,40)(H,34,41)/t9-,13+,17+,19?,20?,22+,27+/m0/s1
InChIKeyLXLYLWFJCVKAKD-JVKQOZBQSA-N
XLogP2.79
TPSA190.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.94
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate
CID 123152124
(4aR,5S,5aR,6R,12aS)-9-[[4-(chloromethyl)phenyl]carbamoylamino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91285788
(4aR,5S,5aR,6R,12aS)-9-(cyclobutylidenemethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91152325
(4aR,5S,5aR,6S,12aS)-9-azido-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886800
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 90734685
(4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91266447
(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10194864
(2-fluorophenyl) N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 3642626
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123332841
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-dimethoxybenzamide
CID 18892483
N-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyl bromide
CID 90964917

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate (CID 90725056) is [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate is C[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](OC(=O)Nc3ccc(Cl)cc3C(F)(F)F)[C@@H]21.
What is the InChIKey of [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is LXLYLWFJCVKAKD-JVKQOZBQSA-N. The full InChI is InChI=1S/C28H22ClF3N2O9/c1-9-11-3-2-4-15(35)18(11)21(37)20-17(9)22(13-8-16(36)19(25(33)40)23(38)27(13,42)24(20)39)43-26(41)34-14-6-5-10(29)7-12(14)28(30,31)32/h2-7,9,13,17,19-20,22,35,42H,8H2,1H3,(H2,33,40)(H,34,41)/t9-,13+,17+,19?,20?,22+,27+/m0/s1.
What are the key properties of [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate?
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 622.94 g/mol, XLogP of 2.79, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 90725056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).